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Benzenoids

Organic compounds that are derived from or have a benzene group in their molecular structure. Benzene is an aromatic organic molecule composed of 6 carbon atoms and 6 hydrogen atoms that form a ring. Includes derivatives and substituted molecules.
Anthracenes (4)
Fluorenes (4)
Indanes (5)
Naphthalenes (7)
Phenol esters (4)
Tetralins (6)
Thiophenols (9)
Benzene and substituted derivatives (713)
Phenols (95)

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1

3-Phenylphenol, 90%

CAS: 580-51-8 Molecular Formula: C12H10O Molecular Weight (g/mol): 170.21 MDL Number: MFCD00002294 InChI Key: UBXYXCRCOKCZIT-UHFFFAOYSA-N Synonym: 3-hydroxybiphenyl,1,1'-biphenyl-3-ol,biphenyl-3-ol,m-phenylphenol,m-hydroxydiphenyl,3-biphenylol,m-hydroxybiphenyl,3-hydroxydiphenyl,3-phenyl phenol,unii-zu11x47h4o PubChem CID: 11381 ChEBI: CHEBI:34338 IUPAC Name: 3-phenylphenol SMILES: OC1=CC=CC(=C1)C1=CC=CC=C1

EDGE
PubChem CID 11381
CAS 580-51-8
Molecular Weight (g/mol) 170.21
ChEBI CHEBI:34338
MDL Number MFCD00002294
SMILES OC1=CC=CC(=C1)C1=CC=CC=C1
Synonym 3-hydroxybiphenyl,1,1'-biphenyl-3-ol,biphenyl-3-ol,m-phenylphenol,m-hydroxydiphenyl,3-biphenylol,m-hydroxybiphenyl,3-hydroxydiphenyl,3-phenyl phenol,unii-zu11x47h4o
IUPAC Name 3-phenylphenol
InChI Key UBXYXCRCOKCZIT-UHFFFAOYSA-N
Molecular Formula C12H10O
2

Benzhydrol, 99%

CAS: 91-01-0 Molecular Formula: C13H12O Molecular Weight (g/mol): 184.24 MDL Number: MFCD00004488 InChI Key: QILSFLSDHQAZET-UHFFFAOYSA-N Synonym: benzhydrol,diphenylcarbinol,benzohydrol,benzhydryl alcohol,hydroxydiphenylmethane,diphenylmethyl alcohol,diphenyl carbinol,alpha-phenylbenzenemethanol,diphenyl-methanol,benzenemethanol, .alpha.-phenyl PubChem CID: 7037 IUPAC Name: diphenylmethanol SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)O

EDGE
PubChem CID 7037
CAS 91-01-0
Molecular Weight (g/mol) 184.24
MDL Number MFCD00004488
SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)O
Synonym benzhydrol,diphenylcarbinol,benzohydrol,benzhydryl alcohol,hydroxydiphenylmethane,diphenylmethyl alcohol,diphenyl carbinol,alpha-phenylbenzenemethanol,diphenyl-methanol,benzenemethanol, .alpha.-phenyl
IUPAC Name diphenylmethanol
InChI Key QILSFLSDHQAZET-UHFFFAOYSA-N
Molecular Formula C13H12O
3

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
4

1,4-Dimethoxybenzene, 99+%

CAS: 150-78-7 Molecular Formula: C8H10O2 Molecular Weight (g/mol): 138.17 MDL Number: MFCD00008401 InChI Key: OHBQPCCCRFSCAX-UHFFFAOYSA-N Synonym: p-dimethoxybenzene,p-methoxyanisole,hydroquinone dimethyl ether,benzene, 1,4-dimethoxy,quinol dimethyl ether,benzene, p-dimethoxy,dimethylhydroquinone ether,dimethyl ether hydroquinone,1,4-dimethoxybenzol,usaf an-9 PubChem CID: 9016 IUPAC Name: 1,4-dimethoxybenzene SMILES: COC1=CC=C(OC)C=C1

EDGE
PubChem CID 9016
CAS 150-78-7
Molecular Weight (g/mol) 138.17
MDL Number MFCD00008401
SMILES COC1=CC=C(OC)C=C1
Synonym p-dimethoxybenzene,p-methoxyanisole,hydroquinone dimethyl ether,benzene, 1,4-dimethoxy,quinol dimethyl ether,benzene, p-dimethoxy,dimethylhydroquinone ether,dimethyl ether hydroquinone,1,4-dimethoxybenzol,usaf an-9
IUPAC Name 1,4-dimethoxybenzene
InChI Key OHBQPCCCRFSCAX-UHFFFAOYSA-N
Molecular Formula C8H10O2
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

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
8

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
9

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
10

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
11

Cumene, 99.9%, extra pure

CAS: 98-82-8 Molecular Formula: C9H12 Molecular Weight (g/mol): 120.19 MDL Number: MFCD00008881 InChI Key: RWGFKTVRMDUZSP-UHFFFAOYSA-N Synonym: isopropylbenzene,2-phenylpropane,cumol,benzene, 1-methylethyl,1-methylethyl benzene,isopropylbenzol,cumeen,isopropilbenzene,isopropylbenzeen,2-fenilpropano PubChem CID: 7406 ChEBI: CHEBI:34656 IUPAC Name: cumene SMILES: CC(C)C1=CC=CC=C1

PubChem CID 7406
CAS 98-82-8
Molecular Weight (g/mol) 120.19
ChEBI CHEBI:34656
MDL Number MFCD00008881
SMILES CC(C)C1=CC=CC=C1
Synonym isopropylbenzene,2-phenylpropane,cumol,benzene, 1-methylethyl,1-methylethyl benzene,isopropylbenzol,cumeen,isopropilbenzene,isopropylbenzeen,2-fenilpropano
IUPAC Name cumene
InChI Key RWGFKTVRMDUZSP-UHFFFAOYSA-N
Molecular Formula C9H12
12

1-(4-Methylphenyl)piperazine, 98%

CAS: 39593-08-3 Molecular Formula: C11H16N2 Molecular Weight (g/mol): 176.26 MDL Number: MFCD00040737 InChI Key: ONEYFZXGNFNRJH-UHFFFAOYSA-N Synonym: 1-4-methylphenyl piperazine,1-p-tolyl piperazine,1-p-tolyl-piperazine,1-4-methylphenyl-piperazine,1-4-methyl phenyl piperazine,1-p-tolylpiperazine,acmc-1adtx,4-methylphenyl piperazine,4-4-methylphenyl piperazine,1-4-methyl-phenyl-piperazine PubChem CID: 83113 IUPAC Name: 1-(4-methylphenyl)piperazine SMILES: CC1=CC=C(C=C1)N2CCNCC2

PubChem CID 83113
CAS 39593-08-3
Molecular Weight (g/mol) 176.26
MDL Number MFCD00040737
SMILES CC1=CC=C(C=C1)N2CCNCC2
Synonym 1-4-methylphenyl piperazine,1-p-tolyl piperazine,1-p-tolyl-piperazine,1-4-methylphenyl-piperazine,1-4-methyl phenyl piperazine,1-p-tolylpiperazine,acmc-1adtx,4-methylphenyl piperazine,4-4-methylphenyl piperazine,1-4-methyl-phenyl-piperazine
IUPAC Name 1-(4-methylphenyl)piperazine
InChI Key ONEYFZXGNFNRJH-UHFFFAOYSA-N
Molecular Formula C11H16N2
13

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
14

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
15

3-Hydroxy-4-nitrobenzaldehyde, 97%

CAS: 704-13-2 Molecular Formula: C7H5NO4 Molecular Weight (g/mol): 167.12 MDL Number: MFCD00007109 InChI Key: AUBBVPIQUDFRQI-UHFFFAOYSA-N Synonym: benzaldehyde, 3-hydroxy-4-nitro,3-hydroxy-4-nitro-benzaldehyde,4-nitro-3-hydroxybenzaldehyde,3-formyl-6-nitrophenol,acmc-1bm06,ksc495a6r,3-hydroxy-4-nitro benzaldehyde,3-hydroxy-4-nitrobenzaldehyde PubChem CID: 69712 IUPAC Name: 3-hydroxy-4-nitrobenzaldehyde SMILES: OC1=CC(C=O)=CC=C1[N+]([O-])=O

PubChem CID 69712
CAS 704-13-2
Molecular Weight (g/mol) 167.12
MDL Number MFCD00007109
SMILES OC1=CC(C=O)=CC=C1[N+]([O-])=O
Synonym benzaldehyde, 3-hydroxy-4-nitro,3-hydroxy-4-nitro-benzaldehyde,4-nitro-3-hydroxybenzaldehyde,3-formyl-6-nitrophenol,acmc-1bm06,ksc495a6r,3-hydroxy-4-nitro benzaldehyde,3-hydroxy-4-nitrobenzaldehyde
IUPAC Name 3-hydroxy-4-nitrobenzaldehyde
InChI Key AUBBVPIQUDFRQI-UHFFFAOYSA-N
Molecular Formula C7H5NO4