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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

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

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
3

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
4

2,6-Dimethoxyphenol, 99%

CAS: 91-10-1 Molecular Formula: C8H10O3 Molecular Weight (g/mol): 154.17 MDL Number: MFCD00064434 InChI Key: KLIDCXVFHGNTTM-UHFFFAOYSA-N Synonym: syringol,pyrogallol 1,3-dimethyl ether,1,3-dimethyl pyrogallate,phenol, 2,6-dimethoxy,2-hydroxy-1,3-dimethoxybenzene,1,3-di-o-methylpyrogallol,1,3-dimethoxy-2-hydroxybenzene,2,6-dimethoxy-phenol,pyrogallol dimethylether,2,6-dwumetoksyfenol PubChem CID: 7041 ChEBI: CHEBI:955 IUPAC Name: 2,6-dimethoxyphenol SMILES: COC1=CC=CC(OC)=C1O

EDGE
PubChem CID 7041
CAS 91-10-1
Molecular Weight (g/mol) 154.17
ChEBI CHEBI:955
MDL Number MFCD00064434
SMILES COC1=CC=CC(OC)=C1O
Synonym syringol,pyrogallol 1,3-dimethyl ether,1,3-dimethyl pyrogallate,phenol, 2,6-dimethoxy,2-hydroxy-1,3-dimethoxybenzene,1,3-di-o-methylpyrogallol,1,3-dimethoxy-2-hydroxybenzene,2,6-dimethoxy-phenol,pyrogallol dimethylether,2,6-dwumetoksyfenol
IUPAC Name 2,6-dimethoxyphenol
InChI Key KLIDCXVFHGNTTM-UHFFFAOYSA-N
Molecular Formula C8H10O3
5

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
6

Orcinol, 98%

CAS: 504-15-4 Molecular Formula: C7H8O2 Molecular Weight (g/mol): 124.14 MDL Number: MFCD00002291 InChI Key: OIPPWFOQEKKFEE-UHFFFAOYSA-N Synonym: orcinol,3,5-dihydroxytoluene,5-methylresorcinol,1,3-dihydroxy-5-methylbenzene,orcin,5-methyl-1,3-benzenediol,5-methylresorcin,3-hydroxy-5-methylphenol,3,5-toluenediol,1,3-benzenediol, 5-methyl PubChem CID: 10436 ChEBI: CHEBI:16536 IUPAC Name: 5-methylbenzene-1,3-diol SMILES: CC1=CC(O)=CC(O)=C1

EDGE
PubChem CID 10436
CAS 504-15-4
Molecular Weight (g/mol) 124.14
ChEBI CHEBI:16536
MDL Number MFCD00002291
SMILES CC1=CC(O)=CC(O)=C1
Synonym orcinol,3,5-dihydroxytoluene,5-methylresorcinol,1,3-dihydroxy-5-methylbenzene,orcin,5-methyl-1,3-benzenediol,5-methylresorcin,3-hydroxy-5-methylphenol,3,5-toluenediol,1,3-benzenediol, 5-methyl
IUPAC Name 5-methylbenzene-1,3-diol
InChI Key OIPPWFOQEKKFEE-UHFFFAOYSA-N
Molecular Formula C7H8O2
7

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
8

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
9

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
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

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
12

1,2,4,5-Tetrabromobenzene, 97%

CAS: 636-28-2 Molecular Formula: C6H2Br4 Molecular Weight (g/mol): 393.70 MDL Number: MFCD00000063 InChI Key: QCKHVNQHBOGZER-UHFFFAOYSA-N PubChem CID: 12486 IUPAC Name: 1,2,4,5-tetrabromobenzene SMILES: BrC1=CC(Br)=C(Br)C=C1Br

PubChem CID 12486
CAS 636-28-2
Molecular Weight (g/mol) 393.70
MDL Number MFCD00000063
SMILES BrC1=CC(Br)=C(Br)C=C1Br
IUPAC Name 1,2,4,5-tetrabromobenzene
InChI Key QCKHVNQHBOGZER-UHFFFAOYSA-N
Molecular Formula C6H2Br4
13

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
14

3-Nitrobenzaldehyde, 99%

CAS: 99-61-6 Molecular Formula: C7H5NO3 Molecular Weight (g/mol): 151.12 MDL Number: MFCD00007249 InChI Key: ZETIVVHRRQLWFW-UHFFFAOYSA-N Synonym: m-nitrobenzaldehyde,benzaldehyde, 3-nitro,3-formylnitrobenzene,meta-nitrobenzaldehyde,benzaldehyde, m-nitro,5-nitrobenzaldehyde,unii-g4o92ko71z,3-nitro-benzaldehyde,ccris 1784,m-nitro-benzaldehyde PubChem CID: 7449 IUPAC Name: 3-nitrobenzaldehyde SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=O

PubChem CID 7449
CAS 99-61-6
Molecular Weight (g/mol) 151.12
MDL Number MFCD00007249
SMILES C1=CC(=CC(=C1)[N+](=O)[O-])C=O
Synonym m-nitrobenzaldehyde,benzaldehyde, 3-nitro,3-formylnitrobenzene,meta-nitrobenzaldehyde,benzaldehyde, m-nitro,5-nitrobenzaldehyde,unii-g4o92ko71z,3-nitro-benzaldehyde,ccris 1784,m-nitro-benzaldehyde
IUPAC Name 3-nitrobenzaldehyde
InChI Key ZETIVVHRRQLWFW-UHFFFAOYSA-N
Molecular Formula C7H5NO3
15

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