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Trifluoromethylbenzenes

Organic compounds that consist of a phenyl group bonded to a carbon that is bonded to three fluorine atoms in the following structure: C6H5CF3; also known as benzotrifluoride.

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1

2-Bromobenzotrifluoride, 99%, Thermo Scientific Chemicals

CAS: 392-83-6 Molecular Formula: C7H4BrF3 Molecular Weight (g/mol): 225.01 MDL Number: MFCD00000373 InChI Key: RWXUNIMBRXGNEP-UHFFFAOYSA-N Synonym: 2-bromobenzotrifluoride,1-bromo-2-trifluoromethyl benzene,o-bromobenzotrifluoride,benzene, 1-bromo-2-trifluoromethyl,2-bromo-alpha,alpha,alpha-trifluorotoluene,2-brombenzotrifluorid,o-bromobenzyltrifluoride,o-trifluoromethyl bromobenzene,2-bromotrifluorotoluene,2-brombenzotrifluorid czech PubChem CID: 9806 IUPAC Name: 1-bromo-2-(trifluoromethyl)benzene SMILES: C1=CC=C(C(=C1)C(F)(F)F)Br

PubChem CID 9806
CAS 392-83-6
Molecular Weight (g/mol) 225.01
MDL Number MFCD00000373
SMILES C1=CC=C(C(=C1)C(F)(F)F)Br
Synonym 2-bromobenzotrifluoride,1-bromo-2-trifluoromethyl benzene,o-bromobenzotrifluoride,benzene, 1-bromo-2-trifluoromethyl,2-bromo-alpha,alpha,alpha-trifluorotoluene,2-brombenzotrifluorid,o-bromobenzyltrifluoride,o-trifluoromethyl bromobenzene,2-bromotrifluorotoluene,2-brombenzotrifluorid czech
IUPAC Name 1-bromo-2-(trifluoromethyl)benzene
InChI Key RWXUNIMBRXGNEP-UHFFFAOYSA-N
Molecular Formula C7H4BrF3
2

4-Iodobenzotrifluoride, 97%, Thermo Scientific Chemicals

CAS: 455-13-0 Molecular Formula: C7H4F3I Molecular Weight (g/mol): 272 MDL Number: MFCD00039398 InChI Key: SKGRFPGOGCHDPC-UHFFFAOYSA-N Synonym: 4-iodobenzotrifluoride,1-iodo-4-trifluoromethyl benzene,p-iodobenzotrifluoride,benzene, 1-iodo-4-trifluoromethyl,4-trifluoromethyl iodobenzene,4-iodo-alpha,alpha,alpha-trifluorotoluene,alpha,alpha,alpha-trifluoro-4-iodotoluene,4-iodobenztrifluoride,4-iodobenzo trifluoride,4-iodo-1-trifluoromethylbenzene PubChem CID: 67993 IUPAC Name: 1-iodo-4-(trifluoromethyl)benzene SMILES: C1=CC(=CC=C1C(F)(F)F)I

PubChem CID 67993
CAS 455-13-0
Molecular Weight (g/mol) 272
MDL Number MFCD00039398
SMILES C1=CC(=CC=C1C(F)(F)F)I
Synonym 4-iodobenzotrifluoride,1-iodo-4-trifluoromethyl benzene,p-iodobenzotrifluoride,benzene, 1-iodo-4-trifluoromethyl,4-trifluoromethyl iodobenzene,4-iodo-alpha,alpha,alpha-trifluorotoluene,alpha,alpha,alpha-trifluoro-4-iodotoluene,4-iodobenztrifluoride,4-iodobenzo trifluoride,4-iodo-1-trifluoromethylbenzene
IUPAC Name 1-iodo-4-(trifluoromethyl)benzene
InChI Key SKGRFPGOGCHDPC-UHFFFAOYSA-N
Molecular Formula C7H4F3I
3

2-Nitrobenzotrifluoride, 98%, Thermo Scientific™

CAS: 384-22-5 Molecular Formula: C7H4F3NO2 Molecular Weight (g/mol): 191.11 MDL Number: MFCD00007145 InChI Key: NDZJSUCUYPZXPR-UHFFFAOYSA-N Synonym: 2-nitrobenzotrifluoride,1-nitro-2-trifluoromethyl benzene,o-nitrobenzotrifluoride,2-nitro-alpha,alpha,alpha-trifluorotoluene,o-trifluoromethyl nitrobenzene,benzene, 1-nitro-2-trifluoromethyl,unii-ovb3l8givj,ccris 2813,benzene, nitro trifluoromethyl,ovb3l8givj PubChem CID: 9795 IUPAC Name: 1-nitro-2-(trifluoromethyl)benzene SMILES: [O-][N+](=O)C1=CC=CC=C1C(F)(F)F

PubChem CID 9795
CAS 384-22-5
Molecular Weight (g/mol) 191.11
MDL Number MFCD00007145
SMILES [O-][N+](=O)C1=CC=CC=C1C(F)(F)F
Synonym 2-nitrobenzotrifluoride,1-nitro-2-trifluoromethyl benzene,o-nitrobenzotrifluoride,2-nitro-alpha,alpha,alpha-trifluorotoluene,o-trifluoromethyl nitrobenzene,benzene, 1-nitro-2-trifluoromethyl,unii-ovb3l8givj,ccris 2813,benzene, nitro trifluoromethyl,ovb3l8givj
IUPAC Name 1-nitro-2-(trifluoromethyl)benzene
InChI Key NDZJSUCUYPZXPR-UHFFFAOYSA-N
Molecular Formula C7H4F3NO2
4

3,4-Difluorobenzotrifluoride, 97%, Thermo Scientific Chemicals

CAS: 32137-19-2 Molecular Formula: C7H3F5 Molecular Weight (g/mol): 182.09 MDL Number: MFCD00077510 InChI Key: MVCGQTYWLZSKSB-UHFFFAOYSA-N Synonym: 3,4-difluorobenzotrifluoride,1,2-difluoro-4-trifluoromethyl benzene,alpha,alpha,alpha,3,4-pentafluorotoluene,benzene, 1,2-difluoro-4-trifluoromethyl,pubchem1651,ksc497k4r,1,2-difluoro-4-trifluoromethyl benzene # PubChem CID: 602797 IUPAC Name: 1,2-difluoro-4-(trifluoromethyl)benzene SMILES: FC1=CC=C(C=C1F)C(F)(F)F

PubChem CID 602797
CAS 32137-19-2
Molecular Weight (g/mol) 182.09
MDL Number MFCD00077510
SMILES FC1=CC=C(C=C1F)C(F)(F)F
Synonym 3,4-difluorobenzotrifluoride,1,2-difluoro-4-trifluoromethyl benzene,alpha,alpha,alpha,3,4-pentafluorotoluene,benzene, 1,2-difluoro-4-trifluoromethyl,pubchem1651,ksc497k4r,1,2-difluoro-4-trifluoromethyl benzene #
IUPAC Name 1,2-difluoro-4-(trifluoromethyl)benzene
InChI Key MVCGQTYWLZSKSB-UHFFFAOYSA-N
Molecular Formula C7H3F5
5

2-(Trifluoromethyl)aniline, 97%, Thermo Scientific™

CAS: 88-17-5 Molecular Formula: C7H6F3N Molecular Weight (g/mol): 161.127 MDL Number: MFCD00007718 InChI Key: VBLXCTYLWZJBKA-UHFFFAOYSA-N Synonym: 2-trifluoromethyl aniline,2-aminobenzotrifluoride,o-aminobenzotrifluoride,o-trifluoromethyl aniline,o-trifluoromethylaniline,benzenamine, 2-trifluoromethyl,2-trifluoromethyl benzenamine,alpha,alpha,alpha-trifluoro-o-toluidine,2-aminotrifluorotoluene,2-aminotrifluoromethylbenzene PubChem CID: 6922 IUPAC Name: 2-(trifluoromethyl)aniline SMILES: C1=CC=C(C(=C1)C(F)(F)F)N

PubChem CID 6922
CAS 88-17-5
Molecular Weight (g/mol) 161.127
MDL Number MFCD00007718
SMILES C1=CC=C(C(=C1)C(F)(F)F)N
Synonym 2-trifluoromethyl aniline,2-aminobenzotrifluoride,o-aminobenzotrifluoride,o-trifluoromethyl aniline,o-trifluoromethylaniline,benzenamine, 2-trifluoromethyl,2-trifluoromethyl benzenamine,alpha,alpha,alpha-trifluoro-o-toluidine,2-aminotrifluorotoluene,2-aminotrifluoromethylbenzene
IUPAC Name 2-(trifluoromethyl)aniline
InChI Key VBLXCTYLWZJBKA-UHFFFAOYSA-N
Molecular Formula C7H6F3N
6
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4-Trifluoromethylphenylboronic acid, 98%, Thermo Scientific Chemicals

CAS: 128796-39-4 Molecular Formula: C7H6BF3O2 Molecular Weight (g/mol): 189.93 MDL Number: MFCD00151855 InChI Key: ALMFIOZYDASRRC-UHFFFAOYSA-N Synonym: 4-trifluoromethyl phenylboronic acid,4-trifluoromethylphenylboronic acid,4-trifluoromethyl benzeneboronic acid,4-trifluoromethyl phenyl boronic acid,4-trifluoromethylphenyl boronic acid,4-trifluoromethyl phenyl boranediol,4-boronobenzotrifluoride,p-trifluoromethyl phenylboronic acid,4-trifluoromethylphenyl-boronic acid PubChem CID: 2734389 IUPAC Name: [4-(trifluoromethyl)phenyl]boronic acid SMILES: OB(O)C1=CC=C(C=C1)C(F)(F)F

PubChem CID 2734389
CAS 128796-39-4
Molecular Weight (g/mol) 189.93
MDL Number MFCD00151855
SMILES OB(O)C1=CC=C(C=C1)C(F)(F)F
Synonym 4-trifluoromethyl phenylboronic acid,4-trifluoromethylphenylboronic acid,4-trifluoromethyl benzeneboronic acid,4-trifluoromethyl phenyl boronic acid,4-trifluoromethylphenyl boronic acid,4-trifluoromethyl phenyl boranediol,4-boronobenzotrifluoride,p-trifluoromethyl phenylboronic acid,4-trifluoromethylphenyl-boronic acid
IUPAC Name [4-(trifluoromethyl)phenyl]boronic acid
InChI Key ALMFIOZYDASRRC-UHFFFAOYSA-N
Molecular Formula C7H6BF3O2
8

3-(Trifluoromethyl)phenylacetone, 97%, Thermo Scientific™

CAS: 21906-39-8 Molecular Formula: C10H9F3O Molecular Weight (g/mol): 202.176 MDL Number: MFCD00000397 InChI Key: JPHQCDCEBDRIOL-UHFFFAOYSA-N Synonym: 3-trifluoromethyl phenylacetone,1-3-trifluoromethyl phenyl propan-2-one,m-trifluoromethyl phenylacetone,1-3-trifluoromethyl phenyl acetone,3-trifluormethyl phenylacetone,1-3-trifluoromethyl phenyl-2-propanone,m-trifluoromethylphenylacetone,2-propanone, 1-3-trifluoromethyl phenyl PubChem CID: 89101 IUPAC Name: 1-[3-(trifluoromethyl)phenyl]propan-2-one SMILES: CC(=O)CC1=CC(=CC=C1)C(F)(F)F

PubChem CID 89101
CAS 21906-39-8
Molecular Weight (g/mol) 202.176
MDL Number MFCD00000397
SMILES CC(=O)CC1=CC(=CC=C1)C(F)(F)F
Synonym 3-trifluoromethyl phenylacetone,1-3-trifluoromethyl phenyl propan-2-one,m-trifluoromethyl phenylacetone,1-3-trifluoromethyl phenyl acetone,3-trifluormethyl phenylacetone,1-3-trifluoromethyl phenyl-2-propanone,m-trifluoromethylphenylacetone,2-propanone, 1-3-trifluoromethyl phenyl
IUPAC Name 1-[3-(trifluoromethyl)phenyl]propan-2-one
InChI Key JPHQCDCEBDRIOL-UHFFFAOYSA-N
Molecular Formula C10H9F3O
9

4-(Trifluoromethyl)aniline, ≥97%, Thermo Scientific™

CAS: 455-14-1 Molecular Formula: C7H6F3N Molecular Weight (g/mol): 161.127 MDL Number: MFCD00064396 InChI Key: ODGIMMLDVSWADK-UHFFFAOYSA-N Synonym: 4-trifluoromethyl aniline,4-aminobenzotrifluoride,p-aminobenzotrifluoride,p-trifluoromethylaniline,benzenamine, 4-trifluoromethyl,4-trifluoromethyl benzenamine,p-trifluoromethyl aniline,aniline, p-trifluoromethyl,alpha,alpha,alpha-trifluoro-p-toluidine,a,a,a-trifluoro-p-toluidine PubChem CID: 9964 ChEBI: CHEBI:40750 IUPAC Name: 4-(trifluoromethyl)aniline SMILES: C1=CC(=CC=C1C(F)(F)F)N

PubChem CID 9964
CAS 455-14-1
Molecular Weight (g/mol) 161.127
ChEBI CHEBI:40750
MDL Number MFCD00064396
SMILES C1=CC(=CC=C1C(F)(F)F)N
Synonym 4-trifluoromethyl aniline,4-aminobenzotrifluoride,p-aminobenzotrifluoride,p-trifluoromethylaniline,benzenamine, 4-trifluoromethyl,4-trifluoromethyl benzenamine,p-trifluoromethyl aniline,aniline, p-trifluoromethyl,alpha,alpha,alpha-trifluoro-p-toluidine,a,a,a-trifluoro-p-toluidine
IUPAC Name 4-(trifluoromethyl)aniline
InChI Key ODGIMMLDVSWADK-UHFFFAOYSA-N
Molecular Formula C7H6F3N
10

2-(Trifluoromethyl)benzoic acid, 98%, Thermo Scientific Chemicals

CAS: 433-97-6 Molecular Formula: C8H5F3O2 Molecular Weight (g/mol): 190.12 MDL Number: MFCD00002476 InChI Key: FBRJYBGLCHWYOE-UHFFFAOYSA-N Synonym: 2-trifluoromethyl benzoic acid,o-trifluoromethylbenzoic acid,alpha,alpha,alpha-trifluoro-o-toluic acid,o-carboxybenzotrifluoride,2-carboxybenzotrifluoride,unii-0r1ck7mzua,trifluoromethylbenzoic acid,2-trifluoromethyl benzoate,2-trifluromethylbenzoic acid,trifluoromethyl benzoic acid PubChem CID: 9899 ChEBI: CHEBI:60694 IUPAC Name: 2-(trifluoromethyl)benzoic acid SMILES: OC(=O)C1=CC=CC=C1C(F)(F)F

PubChem CID 9899
CAS 433-97-6
Molecular Weight (g/mol) 190.12
ChEBI CHEBI:60694
MDL Number MFCD00002476
SMILES OC(=O)C1=CC=CC=C1C(F)(F)F
Synonym 2-trifluoromethyl benzoic acid,o-trifluoromethylbenzoic acid,alpha,alpha,alpha-trifluoro-o-toluic acid,o-carboxybenzotrifluoride,2-carboxybenzotrifluoride,unii-0r1ck7mzua,trifluoromethylbenzoic acid,2-trifluoromethyl benzoate,2-trifluromethylbenzoic acid,trifluoromethyl benzoic acid
IUPAC Name 2-(trifluoromethyl)benzoic acid
InChI Key FBRJYBGLCHWYOE-UHFFFAOYSA-N
Molecular Formula C8H5F3O2
11

2-(trifluoromethyl)phenyl isothiocyanate, Thermo Scientific™

CAS: 1743-86-8 Molecular Formula: C8H4F3NS Molecular Weight (g/mol): 203.182 InChI Key: FCEKLQPJGXIQRY-UHFFFAOYSA-N Synonym: 2-trifluoromethyl phenyl isothiocyanate,1-isothiocyanato-2-trifluoromethyl benzene,2-trifluoromethylphenylisothiocyanate,2-trifluoromethyl phenylisothiocyanate,2-trifluoromethylphenyl isothiocyanate,o-trifluoromethyl phenyl isothiocyanate,1-isothiocyanato-2-trifluoromethyl-benzene,benzene, 1-isothiocyanato-2-trifluoromethyl,alpha,alpha,alpha-trifluoro-o-tolyl isothiocyanate,isothiocyanic acid 2-trifluoromethyl phenyl ester PubChem CID: 737162 IUPAC Name: 1-isothiocyanato-2-(trifluoromethyl)benzene SMILES: C1=CC=C(C(=C1)C(F)(F)F)N=C=S

PubChem CID 737162
CAS 1743-86-8
Molecular Weight (g/mol) 203.182
SMILES C1=CC=C(C(=C1)C(F)(F)F)N=C=S
Synonym 2-trifluoromethyl phenyl isothiocyanate,1-isothiocyanato-2-trifluoromethyl benzene,2-trifluoromethylphenylisothiocyanate,2-trifluoromethyl phenylisothiocyanate,2-trifluoromethylphenyl isothiocyanate,o-trifluoromethyl phenyl isothiocyanate,1-isothiocyanato-2-trifluoromethyl-benzene,benzene, 1-isothiocyanato-2-trifluoromethyl,alpha,alpha,alpha-trifluoro-o-tolyl isothiocyanate,isothiocyanic acid 2-trifluoromethyl phenyl ester
IUPAC Name 1-isothiocyanato-2-(trifluoromethyl)benzene
InChI Key FCEKLQPJGXIQRY-UHFFFAOYSA-N
Molecular Formula C8H4F3NS
12

[3-(Trifluoromethyl)phenyl]methanethiol, Tech., Thermo Scientific™

CAS: 25697-55-6 Molecular Formula: C8H7F3S Molecular Weight (g/mol): 192.199 MDL Number: MFCD00042435 InChI Key: CQIQWIMXCPTQPJ-UHFFFAOYSA-N Synonym: 3-trifluoromethyl benzyl mercaptan,3-trifluoromethyl phenyl methanethiol,3-trifluoromethylbenzyl mercaptan,3-trifluoromethyl phenylmethanethiol,3-trifluoromethyl benzylthiol,m-trifluoromethylbenzyl mercaptan,3-trifluoromethyl benzylmercaptan,3-trifluoromethyl phenyl methane-1-thiol,acmc-1cnzu PubChem CID: 141236 IUPAC Name: [3-(trifluoromethyl)phenyl]methanethiol SMILES: C1=CC(=CC(=C1)C(F)(F)F)CS

PubChem CID 141236
CAS 25697-55-6
Molecular Weight (g/mol) 192.199
MDL Number MFCD00042435
SMILES C1=CC(=CC(=C1)C(F)(F)F)CS
Synonym 3-trifluoromethyl benzyl mercaptan,3-trifluoromethyl phenyl methanethiol,3-trifluoromethylbenzyl mercaptan,3-trifluoromethyl phenylmethanethiol,3-trifluoromethyl benzylthiol,m-trifluoromethylbenzyl mercaptan,3-trifluoromethyl benzylmercaptan,3-trifluoromethyl phenyl methane-1-thiol,acmc-1cnzu
IUPAC Name [3-(trifluoromethyl)phenyl]methanethiol
InChI Key CQIQWIMXCPTQPJ-UHFFFAOYSA-N
Molecular Formula C8H7F3S
13

3,5-Bis(trifluoromethyl)benzeneboronic acid, 95%, Thermo Scientific Chemicals

CAS: 73852-19-4 Molecular Formula: C8H5BF6O2 Molecular Weight (g/mol): 257.93 MDL Number: MFCD00051850 InChI Key: BPTABBGLHGBJQR-UHFFFAOYSA-N Synonym: 3,5-bis trifluoromethyl phenylboronic acid,3,5-bis trifluoromethyl benzeneboronic acid,3,5-bis trifluoromethyl phenyl boronic acid,3,5-bis-trifluoromethylphenylboronic acid,3,5-bis trifluoromethylphenyl boronic acid,3,5-bis trifluoromethyl phenylboroic acid,btfpba,3,5-bis trifluoromethyl phenyl boranediol PubChem CID: 156265 IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]boronic acid SMILES: OB(O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

PubChem CID 156265
CAS 73852-19-4
Molecular Weight (g/mol) 257.93
MDL Number MFCD00051850
SMILES OB(O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
Synonym 3,5-bis trifluoromethyl phenylboronic acid,3,5-bis trifluoromethyl benzeneboronic acid,3,5-bis trifluoromethyl phenyl boronic acid,3,5-bis-trifluoromethylphenylboronic acid,3,5-bis trifluoromethylphenyl boronic acid,3,5-bis trifluoromethyl phenylboroic acid,btfpba,3,5-bis trifluoromethyl phenyl boranediol
IUPAC Name [3,5-bis(trifluoromethyl)phenyl]boronic acid
InChI Key BPTABBGLHGBJQR-UHFFFAOYSA-N
Molecular Formula C8H5BF6O2
14

2-Fluoro-5-(trifluoromethyl)phenol, 98%, Thermo Scientific™

CAS: 141483-15-0 Molecular Formula: C7H4F4O Molecular Weight (g/mol): 180.10 MDL Number: MFCD00061286 InChI Key: MCOSBFKOUQAIJS-UHFFFAOYSA-N Synonym: 2-fluoro-5-trifluoromethyl phenol,4-fluoro-3-hydroxybenzotrifluoride,2-fluoro-5-trifluoromethyl-phenol,phenol, 2-fluoro-5-trifluoromethyl,alpha,alpha,alpha,6-tetrafluoro-m-cresol,pubchem4145,intermediates-zcf02079,acmc-1c6g6,ksc495m9p,5-trifluoromethyl-2-fluorophenol PubChem CID: 518888 IUPAC Name: 2-fluoro-5-(trifluoromethyl)phenol SMILES: OC1=CC(=CC=C1F)C(F)(F)F

PubChem CID 518888
CAS 141483-15-0
Molecular Weight (g/mol) 180.10
MDL Number MFCD00061286
SMILES OC1=CC(=CC=C1F)C(F)(F)F
Synonym 2-fluoro-5-trifluoromethyl phenol,4-fluoro-3-hydroxybenzotrifluoride,2-fluoro-5-trifluoromethyl-phenol,phenol, 2-fluoro-5-trifluoromethyl,alpha,alpha,alpha,6-tetrafluoro-m-cresol,pubchem4145,intermediates-zcf02079,acmc-1c6g6,ksc495m9p,5-trifluoromethyl-2-fluorophenol
IUPAC Name 2-fluoro-5-(trifluoromethyl)phenol
InChI Key MCOSBFKOUQAIJS-UHFFFAOYSA-N
Molecular Formula C7H4F4O
15

Tributyl[3-(trifluoromethyl)phenyl]stannane, Tech., Thermo Scientific™

CAS: 53566-38-4 Molecular Formula: C19H31F3Sn Molecular Weight (g/mol): 435.162 MDL Number: MFCD01934759 InChI Key: LBIOKWLHIBBLEI-UHFFFAOYSA-N Synonym: tributyl 3-trifluoromethyl phenyl stannane,tributyl-3-trifluoromethyl phenyl stannane,3-tributylstannyl benzotrifluoride,3-trifluoromethyl tri-n-butylstannyl benzene,tributyl-3-trifluoromethyl-phenyl-stannane,tributyl-3-trifluoromethyl phenyl-stannane PubChem CID: 2777910 IUPAC Name: tributyl-[3-(trifluoromethyl)phenyl]stannane SMILES: CCCC[Sn](CCCC)(CCCC)C1=CC=CC(=C1)C(F)(F)F

PubChem CID 2777910
CAS 53566-38-4
Molecular Weight (g/mol) 435.162
MDL Number MFCD01934759
SMILES CCCC[Sn](CCCC)(CCCC)C1=CC=CC(=C1)C(F)(F)F
Synonym tributyl 3-trifluoromethyl phenyl stannane,tributyl-3-trifluoromethyl phenyl stannane,3-tributylstannyl benzotrifluoride,3-trifluoromethyl tri-n-butylstannyl benzene,tributyl-3-trifluoromethyl-phenyl-stannane,tributyl-3-trifluoromethyl phenyl-stannane
IUPAC Name tributyl-[3-(trifluoromethyl)phenyl]stannane
InChI Key LBIOKWLHIBBLEI-UHFFFAOYSA-N
Molecular Formula C19H31F3Sn