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Benzene and substituted derivatives

Benzene is an aromatic organic molecule composed of six carbon atoms and six hydrogen atoms that form a ring. Includes substituted derivative compounds.
Acetophenones (2)
Aminobenzoic acids and derivatives (4)
Aminotoluenes (23)
Anilides (4)
Aniline and substituted anilines (24)
Benzenesulfonamides (4)
Benzenesulfonyl compounds (8)
Benzoic acid esters (8)
Benzophenones (25)
Benzoyl derivatives (70)
Biphenyls and derivatives (6)
Bromobenzenes (63)
Cumenes (6)
Diphenylethers (7)
Diphenylmethanes (20)
Fluorobenzenes (42)
Iodobenzenes (33)
Methoxybenzenes (21)
Methoxybenzoic acids and derivatives (5)
Nitrobenzenes (29)
Nitrobenzoic acids and derivatives (10)
Nitrotoluenes (19)
Phenoxy compounds (26)
Phenylcarbamic acid esters (3)
Phenylhydrazines (2)
Phenylmethylamines (19)
Phenylphosphines and derivatives (11)
Phenylpropanes (17)
Phenylpropylamines (1)
Phthalic acid and derivatives (7)
Styrenes (25)
Sulfanilides (2)
Sulfanylbenzoic acids and derivatives (2)
Terphenyls (2)
Toluene diisocyanates (2)
Trifluoromethylbenzenes (62)
Hydroxybenzoic Acid Derivatives (38)
Benzyl Derivatives (61)

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1

Benzophenone, 99+%, pure

CAS: 119-61-9 Molecular Formula: C13H10O Molecular Weight (g/mol): 182.22 InChI Key: RWCCWEUUXYIKHB-UHFFFAOYSA-N Synonym: benzophenone,diphenyl ketone,benzoylbenzene,phenyl ketone,methanone, diphenyl,alpha-oxoditane,ketone, diphenyl,benzene, benzoyl,alpha-oxodiphenylmethane,diphenylketone PubChem CID: 3102 ChEBI: CHEBI:41308 IUPAC Name: diphenylmethanone SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

EDGE
PubChem CID 3102
CAS 119-61-9
Molecular Weight (g/mol) 182.22
ChEBI CHEBI:41308
SMILES C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
Synonym benzophenone,diphenyl ketone,benzoylbenzene,phenyl ketone,methanone, diphenyl,alpha-oxoditane,ketone, diphenyl,benzene, benzoyl,alpha-oxodiphenylmethane,diphenylketone
IUPAC Name diphenylmethanone
InChI Key RWCCWEUUXYIKHB-UHFFFAOYSA-N
Molecular Formula C13H10O
2

Propyl 4-hydroxybenzoate, 99+%

CAS: 94-13-3 Molecular Formula: C10H12O3 Molecular Weight (g/mol): 180.2 MDL Number: MFCD00002354 InChI Key: QELSKZZBTMNZEB-UHFFFAOYSA-N Synonym: propylparaben,propyl paraben,4-hydroxybenzoic acid propyl ester,propyl p-hydroxybenzoate,nipasol,nipazol,propyl butex,betacide p,propyl parahydroxybenzoate,propylparasept PubChem CID: 7175 ChEBI: CHEBI:32063 IUPAC Name: propyl 4-hydroxybenzoate SMILES: CCCOC(=O)C1=CC=C(C=C1)O

EDGE
PubChem CID 7175
CAS 94-13-3
Molecular Weight (g/mol) 180.2
ChEBI CHEBI:32063
MDL Number MFCD00002354
SMILES CCCOC(=O)C1=CC=C(C=C1)O
Synonym propylparaben,propyl paraben,4-hydroxybenzoic acid propyl ester,propyl p-hydroxybenzoate,nipasol,nipazol,propyl butex,betacide p,propyl parahydroxybenzoate,propylparasept
IUPAC Name propyl 4-hydroxybenzoate
InChI Key QELSKZZBTMNZEB-UHFFFAOYSA-N
Molecular Formula C10H12O3
3

p-Toluenesulfonyl isocyanate, 96%

CAS: 4083-64-1 Molecular Formula: C8H7NO3S Molecular Weight (g/mol): 197.21 MDL Number: MFCD00002030 InChI Key: VLJQDHDVZJXNQL-UHFFFAOYSA-N Synonym: tosyl isocyanate,p-toluenesulfonyl isocyanate,4-methylbenzenesulfonyl isocyanate,p-toluenesulphonyl isocyanate,benzenesulfonyl isocyanate, 4-methyl,tosylisocyanate,p-tolylsulfonyl isocyanate,unii-h9004fjx6v,p-toluenesulfonic acid, anhydride with isocyanic acid,p-toluene sulfonyl isocyanate PubChem CID: 77703 IUPAC Name: 4-methyl-N-(oxomethylidene)benzenesulfonamide SMILES: CC1=CC=C(C=C1)S(=O)(=O)N=C=O

EDGE
PubChem CID 77703
CAS 4083-64-1
Molecular Weight (g/mol) 197.21
MDL Number MFCD00002030
SMILES CC1=CC=C(C=C1)S(=O)(=O)N=C=O
Synonym tosyl isocyanate,p-toluenesulfonyl isocyanate,4-methylbenzenesulfonyl isocyanate,p-toluenesulphonyl isocyanate,benzenesulfonyl isocyanate, 4-methyl,tosylisocyanate,p-tolylsulfonyl isocyanate,unii-h9004fjx6v,p-toluenesulfonic acid, anhydride with isocyanic acid,p-toluene sulfonyl isocyanate
IUPAC Name 4-methyl-N-(oxomethylidene)benzenesulfonamide
InChI Key VLJQDHDVZJXNQL-UHFFFAOYSA-N
Molecular Formula C8H7NO3S
4

p-Toluenesulfonyl isocyanate, 96%, AcroSeal™

EDGE
5

4-(Trifluoromethyl)benzaldehyde, 98%

CAS: 455-19-6 Molecular Formula: C8H5F3O Molecular Weight (g/mol): 174.12 MDL Number: MFCD00006952 InChI Key: BEOBZEOPTQQELP-UHFFFAOYSA-N Synonym: 4-trifluoromethyl benzaldehyde,benzaldehyde, 4-trifluoromethyl,p-trifluoromethylbenzaldehyde,p-trifluoromethyl benzaldehyde,alpha,alpha,alpha-trifluoro-p-tolualdehyde,4'-trifluoromethyl benzaldehyde,p-trifluoromethyl-benzaldhyde,4-trifluoromethyl-benzaldehyde PubChem CID: 67996 IUPAC Name: 4-(trifluoromethyl)benzaldehyde SMILES: C1=CC(=CC=C1C=O)C(F)(F)F

EDGE
PubChem CID 67996
CAS 455-19-6
Molecular Weight (g/mol) 174.12
MDL Number MFCD00006952
SMILES C1=CC(=CC=C1C=O)C(F)(F)F
Synonym 4-trifluoromethyl benzaldehyde,benzaldehyde, 4-trifluoromethyl,p-trifluoromethylbenzaldehyde,p-trifluoromethyl benzaldehyde,alpha,alpha,alpha-trifluoro-p-tolualdehyde,4'-trifluoromethyl benzaldehyde,p-trifluoromethyl-benzaldhyde,4-trifluoromethyl-benzaldehyde
IUPAC Name 4-(trifluoromethyl)benzaldehyde
InChI Key BEOBZEOPTQQELP-UHFFFAOYSA-N
Molecular Formula C8H5F3O
6

Iodopentafluorobenzene, 99%, stabilised over copper

CAS: 827-15-6 Molecular Formula: C6F5I Molecular Weight (g/mol): 293.96 InChI Key: OPYHNLNYCRZOGY-UHFFFAOYSA-N Synonym: iodopentafluorobenzene,pentafluoroiodobenzene,benzene, pentafluoroiodo,2,3,4,5,6-pentafluoroiodobenzene,iodoperfluorobenzene,pentafluorophenyl iodide,1,2,3,4,5-pentafluoro-6-iodo-benzene,perfluoroiodobenzene,ibf,pubchem19982 PubChem CID: 70008 IUPAC Name: 1,2,3,4,5-pentafluoro-6-iodobenzene SMILES: C1(=C(C(=C(C(=C1F)F)I)F)F)F

PubChem CID 70008
CAS 827-15-6
Molecular Weight (g/mol) 293.96
SMILES C1(=C(C(=C(C(=C1F)F)I)F)F)F
Synonym iodopentafluorobenzene,pentafluoroiodobenzene,benzene, pentafluoroiodo,2,3,4,5,6-pentafluoroiodobenzene,iodoperfluorobenzene,pentafluorophenyl iodide,1,2,3,4,5-pentafluoro-6-iodo-benzene,perfluoroiodobenzene,ibf,pubchem19982
IUPAC Name 1,2,3,4,5-pentafluoro-6-iodobenzene
InChI Key OPYHNLNYCRZOGY-UHFFFAOYSA-N
Molecular Formula C6F5I
7

2-Iodobenzonitrile, 99%

CAS: 4387-36-4 Molecular Weight (g/mol): 229.02 MDL Number: MFCD00079761 InChI Key: JDDAFHUEOVUDFJ-UHFFFAOYSA-N Synonym: 1-cyano-2-iodobenzene,benzonitrile, 2-iodo,o-iodobenzonitrile,2-iodobenzenecarbonitrile,iodobenzonitrile,2-cyanoiodobenzene,pubchem3932,acmc-209jvq,2-iodobenzonitrile,ksc235m8d PubChem CID: 2759358 IUPAC Name: 2-iodobenzonitrile SMILES: C1=CC=C(C(=C1)C#N)I

PubChem CID 2759358
CAS 4387-36-4
Molecular Weight (g/mol) 229.02
MDL Number MFCD00079761
SMILES C1=CC=C(C(=C1)C#N)I
Synonym 1-cyano-2-iodobenzene,benzonitrile, 2-iodo,o-iodobenzonitrile,2-iodobenzenecarbonitrile,iodobenzonitrile,2-cyanoiodobenzene,pubchem3932,acmc-209jvq,2-iodobenzonitrile,ksc235m8d
IUPAC Name 2-iodobenzonitrile
InChI Key JDDAFHUEOVUDFJ-UHFFFAOYSA-N
8

Phenyl ether, 99%

CAS: 101-84-8 Molecular Formula: C12H10O Molecular Weight (g/mol): 170.21 MDL Number: MFCD00003034 InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N Synonym: diphenyl ether,diphenyl oxide,phenyl ether,oxydibenzene,phenyl oxide,oxybisbenzene,biphenyl oxide,1,1'-oxydibenzene,benzene, 1,1'-oxybis,oxydiphenyl PubChem CID: 7583 ChEBI: CHEBI:39258 IUPAC Name: phenoxybenzene SMILES: C1=CC=C(C=C1)OC2=CC=CC=C2

PubChem CID 7583
CAS 101-84-8
Molecular Weight (g/mol) 170.21
ChEBI CHEBI:39258
MDL Number MFCD00003034
SMILES C1=CC=C(C=C1)OC2=CC=CC=C2
Synonym diphenyl ether,diphenyl oxide,phenyl ether,oxydibenzene,phenyl oxide,oxybisbenzene,biphenyl oxide,1,1'-oxydibenzene,benzene, 1,1'-oxybis,oxydiphenyl
IUPAC Name phenoxybenzene
InChI Key USIUVYZYUHIAEV-UHFFFAOYSA-N
Molecular Formula C12H10O
9

chlorodiphenylmethane, 98%

CAS: 90-99-3 Molecular Formula: C13H11Cl Molecular Weight (g/mol): 202.68 MDL Number: MFCD00000855 InChI Key: ZDVDCDLBOLSVGM-UHFFFAOYSA-N Synonym: benzhydryl chloride,chlorodiphenylmethane,chloromethylene dibenzene,diphenylchloromethane,diphenylmethyl chloride,benzene, 1,1'-chloromethylene bis,chloro phenyl methyl benzene,methane, chlorodiphenyl,unii-cn9n9ayv4b,1,1'-chloromethylene bisbenzene PubChem CID: 7035 IUPAC Name: [chloro(phenyl)methyl]benzene SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)Cl

PubChem CID 7035
CAS 90-99-3
Molecular Weight (g/mol) 202.68
MDL Number MFCD00000855
SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)Cl
Synonym benzhydryl chloride,chlorodiphenylmethane,chloromethylene dibenzene,diphenylchloromethane,diphenylmethyl chloride,benzene, 1,1'-chloromethylene bis,chloro phenyl methyl benzene,methane, chlorodiphenyl,unii-cn9n9ayv4b,1,1'-chloromethylene bisbenzene
IUPAC Name [chloro(phenyl)methyl]benzene
InChI Key ZDVDCDLBOLSVGM-UHFFFAOYSA-N
Molecular Formula C13H11Cl
10

Benzophenone, 99%, pure

CAS: 119-61-9 Molecular Formula: C13H10O Molecular Weight (g/mol): 182.22 InChI Key: RWCCWEUUXYIKHB-UHFFFAOYSA-N Synonym: benzophenone,diphenyl ketone,benzoylbenzene,phenyl ketone,methanone, diphenyl,alpha-oxoditane,ketone, diphenyl,benzene, benzoyl,alpha-oxodiphenylmethane,diphenylketone PubChem CID: 3102 ChEBI: CHEBI:41308 IUPAC Name: diphenylmethanone SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

PubChem CID 3102
CAS 119-61-9
Molecular Weight (g/mol) 182.22
ChEBI CHEBI:41308
SMILES C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
Synonym benzophenone,diphenyl ketone,benzoylbenzene,phenyl ketone,methanone, diphenyl,alpha-oxoditane,ketone, diphenyl,benzene, benzoyl,alpha-oxodiphenylmethane,diphenylketone
IUPAC Name diphenylmethanone
InChI Key RWCCWEUUXYIKHB-UHFFFAOYSA-N
Molecular Formula C13H10O
11

4-Iodobenzonitrile, 99%, Thermo Scientific Chemicals

CAS: 3058-39-7 Molecular Formula: C7H4IN Molecular Weight (g/mol): 229.02 MDL Number: MFCD00051310 InChI Key: XOKDXPVXJWTSRM-UHFFFAOYSA-N Synonym: p-iodobenzonitrile,benzonitrile, 4-iodo,p-cyanoiodobenzene,benzonitrile, p-iodo,1-cyano-4-iodobenzene,4-cyanoiodobenzene,4-iodo-benzonitrile,4-iodobenzenecarbonitrile,4-iodbenzonitril,4-iodo benzonitrile PubChem CID: 76467 IUPAC Name: 4-iodobenzonitrile SMILES: IC1=CC=C(C=C1)C#N

PubChem CID 76467
CAS 3058-39-7
Molecular Weight (g/mol) 229.02
MDL Number MFCD00051310
SMILES IC1=CC=C(C=C1)C#N
Synonym p-iodobenzonitrile,benzonitrile, 4-iodo,p-cyanoiodobenzene,benzonitrile, p-iodo,1-cyano-4-iodobenzene,4-cyanoiodobenzene,4-iodo-benzonitrile,4-iodobenzenecarbonitrile,4-iodbenzonitril,4-iodo benzonitrile
IUPAC Name 4-iodobenzonitrile
InChI Key XOKDXPVXJWTSRM-UHFFFAOYSA-N
Molecular Formula C7H4IN
12

2-Methoxybenzonitrile, 99%

CAS: 6609-56-9 Molecular Formula: C8H7NO Molecular Weight (g/mol): 133.15 MDL Number: MFCD00001783 InChI Key: FSTPMFASNVISBU-UHFFFAOYSA-N Synonym: 2-cyanoanisole,o-methoxybenzonitrile,2-methoxy-benzonitrile,benzonitrile, 2-methoxy,2-methoxybenzenecarbonitrile,o-anisolnitrile,o-anisonitrile,methoxybenzonitrile,2-methxybenzonitrile,o-methyoxybenzonitrile PubChem CID: 81086 IUPAC Name: 2-methoxybenzonitrile SMILES: COC1=CC=CC=C1C#N

PubChem CID 81086
CAS 6609-56-9
Molecular Weight (g/mol) 133.15
MDL Number MFCD00001783
SMILES COC1=CC=CC=C1C#N
Synonym 2-cyanoanisole,o-methoxybenzonitrile,2-methoxy-benzonitrile,benzonitrile, 2-methoxy,2-methoxybenzenecarbonitrile,o-anisolnitrile,o-anisonitrile,methoxybenzonitrile,2-methxybenzonitrile,o-methyoxybenzonitrile
IUPAC Name 2-methoxybenzonitrile
InChI Key FSTPMFASNVISBU-UHFFFAOYSA-N
Molecular Formula C8H7NO
13

4-Cyanostyrene, 95%, stabilized

CAS: 3435-51-6 Molecular Formula: C9H7N Molecular Weight (g/mol): 129.16 MDL Number: MFCD00080445 InChI Key: SNTUCKQYWGHZPK-UHFFFAOYSA-N PubChem CID: 76967 IUPAC Name: 4-ethenylbenzonitrile SMILES: C=CC1=CC=C(C=C1)C#N

PubChem CID 76967
CAS 3435-51-6
Molecular Weight (g/mol) 129.16
MDL Number MFCD00080445
SMILES C=CC1=CC=C(C=C1)C#N
IUPAC Name 4-ethenylbenzonitrile
InChI Key SNTUCKQYWGHZPK-UHFFFAOYSA-N
Molecular Formula C9H7N
14

3-(Dimethylamino)benzyl alcohol, 95%

CAS: 23501-93-1 Molecular Formula: C9H13NO Molecular Weight (g/mol): 151.21 MDL Number: MFCD00017342 InChI Key: YTUXZVSDDHCTBZ-UHFFFAOYSA-N Synonym: 3-dimethylamino phenyl methanol,3-dimethylamino benzyl alcohol,3-dimethylaminobenzyl alcohol,m-dimethylamino benzyl alcohol,benzenemethanol,3-dimethylamino,3-dimethylamino phenyl methan-1-ol,benzyl alcohol, m-dimethylamino,benzenemethanol, 3-dimethylamino PubChem CID: 90133 IUPAC Name: [3-(dimethylamino)phenyl]methanol SMILES: CN(C)C1=CC=CC(=C1)CO

PubChem CID 90133
CAS 23501-93-1
Molecular Weight (g/mol) 151.21
MDL Number MFCD00017342
SMILES CN(C)C1=CC=CC(=C1)CO
Synonym 3-dimethylamino phenyl methanol,3-dimethylamino benzyl alcohol,3-dimethylaminobenzyl alcohol,m-dimethylamino benzyl alcohol,benzenemethanol,3-dimethylamino,3-dimethylamino phenyl methan-1-ol,benzyl alcohol, m-dimethylamino,benzenemethanol, 3-dimethylamino
IUPAC Name [3-(dimethylamino)phenyl]methanol
InChI Key YTUXZVSDDHCTBZ-UHFFFAOYSA-N
Molecular Formula C9H13NO
15

Phenyl vinyl sulfone, 98%

CAS: 5535-48-8 Molecular Formula: C8H8O2S Molecular Weight (g/mol): 168.21 MDL Number: MFCD00007554 InChI Key: UJTPZISIAWDGFF-UHFFFAOYSA-N Synonym: phenyl vinyl sulfone,vinylsulfonyl benzene,ethenesulfonyl benzene,benzene, ethenylsulfonyl,sulfone, phenyl vinyl,vinylsulfonylbenzene,phenyl vinyl sulphone,ethenylsulfonyl benzene,ethenesulfonyl-benzene,phenyl-vinylsulfon PubChem CID: 79664 IUPAC Name: ethenylsulfonylbenzene SMILES: C=CS(=O)(=O)C1=CC=CC=C1

PubChem CID 79664
CAS 5535-48-8
Molecular Weight (g/mol) 168.21
MDL Number MFCD00007554
SMILES C=CS(=O)(=O)C1=CC=CC=C1
Synonym phenyl vinyl sulfone,vinylsulfonyl benzene,ethenesulfonyl benzene,benzene, ethenylsulfonyl,sulfone, phenyl vinyl,vinylsulfonylbenzene,phenyl vinyl sulphone,ethenylsulfonyl benzene,ethenesulfonyl-benzene,phenyl-vinylsulfon
IUPAC Name ethenylsulfonylbenzene
InChI Key UJTPZISIAWDGFF-UHFFFAOYSA-N
Molecular Formula C8H8O2S