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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.
Indanes (3)
Phenol esters (2)
Benzene and substituted derivatives (103)

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1

Doxylamine 4-Pyridinyl Isomer, TRC

CAS: 873407-01-3 Molecular Formula: C17H22N2O Molecular Weight (g/mol): 270.37 Synonym: N,N-Dimethyl-2-[1-phenyl-1-(4-pyridinyl)ethoxy]ethanamine,4-[α-(2-Dimethylaminoethoxy)-α-methylbenzyl]pyridine,Doxylamine EP Impurity A; SMILES: CN(C)CCOC(C)(c1ccccc1)c2ccncc2

CAS 873407-01-3
Molecular Weight (g/mol) 270.37
SMILES CN(C)CCOC(C)(c1ccccc1)c2ccncc2
Synonym N,N-Dimethyl-2-[1-phenyl-1-(4-pyridinyl)ethoxy]ethanamine,4-[α-(2-Dimethylaminoethoxy)-α-methylbenzyl]pyridine,Doxylamine EP Impurity A;
Molecular Formula C17H22N2O
2

2,4'-(2-Pyridinyl-2methylene)diphenol, TRC

CAS: 16985-05-0 Molecular Formula: C18 H15 N O2 Molecular Weight (g/mol): 277.32 Synonym: 2,4'-[(Pyridin-2-yl)methylene]bisphenol,2-[(RS)-(4-Hydroxyphenyl)(pyridin-2-yl)methyl]phenol,Bisacodyl Imp. B (EP) IUPAC Name: 2-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol SMILES: Oc1ccc(cc1)C(c2ccccn2)c3ccccc3O

CAS 16985-05-0
Molecular Weight (g/mol) 277.32
SMILES Oc1ccc(cc1)C(c2ccccn2)c3ccccc3O
Synonym 2,4'-[(Pyridin-2-yl)methylene]bisphenol,2-[(RS)-(4-Hydroxyphenyl)(pyridin-2-yl)methyl]phenol,Bisacodyl Imp. B (EP)
IUPAC Name 2-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
Molecular Formula C18 H15 N O2
3

2,3-Dihydro-5,6-dimethoxy-2-[(1-oxido-4-pyridinyl)methylene]-1H-inden-1-one, TRC

CAS: 896134-06-8 Molecular Formula: C17 H15 N O4 Molecular Weight (g/mol): 297.3 Synonym: 2,3-Dihydro-5,6-dimethoxy-2-[(1-oxido-4-pyridinyl)methylene]-1H-inden-1-one; IUPAC Name: 5,6-dimethoxy-2-[(1-oxidopyridin-1-ium-4-yl)methylene]indan-1-one SMILES: COc1cc2CC(=Cc3cc[n+]([O-])cc3)C(=O)c2cc1OC

CAS 896134-06-8
Molecular Weight (g/mol) 297.3
SMILES COc1cc2CC(=Cc3cc[n+]([O-])cc3)C(=O)c2cc1OC
Synonym 2,3-Dihydro-5,6-dimethoxy-2-[(1-oxido-4-pyridinyl)methylene]-1H-inden-1-one;
IUPAC Name 5,6-dimethoxy-2-[(1-oxidopyridin-1-ium-4-yl)methylene]indan-1-one
Molecular Formula C17 H15 N O4
4

N-[[2-[[[4-[[[(Hexyloxy)carbonyl]amino]carbonyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-alanine Ethyl Ester, TRC

CAS: 1408238-40-3 Molecular Formula: C34 H40 N6 O6 Molecular Weight (g/mol): 628.72 Synonym: β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]carbonyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester,ethyl N-[(2-{[(4-{[(hexyloxy)carbonyl]carbamoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl) carbonyl]-N-pyridin-2-yl-β-alaninate,Dabigatran Etexilate Amid Analogon IUPAC Name: ethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate SMILES: CCCCCCOC(=O)NC(=O)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1

CAS 1408238-40-3
Molecular Weight (g/mol) 628.72
SMILES CCCCCCOC(=O)NC(=O)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1
Synonym β-Alanine, N-[[2-[[[4-[[[(hexyloxy)carbonyl]amino]carbonyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester,ethyl N-[(2-{[(4-{[(hexyloxy)carbonyl]carbamoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl) carbonyl]-N-pyridin-2-yl-β-alaninate,Dabigatran Etexilate Amid Analogon
IUPAC Name ethyl 3-[[2-[[4-(hexoxycarbonylcarbamoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Molecular Formula C34 H40 N6 O6
5

3-Chlorobenzoyl chloride, 99+%

CAS: 618-46-2 Molecular Formula: C7H4Cl2O Molecular Weight (g/mol): 175.01 MDL Number: MFCD00000671 InChI Key: WHIHIKVIWVIIER-UHFFFAOYSA-N Synonym: m-chlorobenzoyl chloride,benzoyl chloride, 3-chloro,benzoyl chloride, m-chloro,m-chlorobenzoylchloride,3-chlorobenzoylchloride,benzoylchloride, 3-chloro,mcoc,3-chlorobenzoic acid chloride,ccris 8615,3chlorobenzoyl chloride PubChem CID: 69252 IUPAC Name: 3-chlorobenzoyl chloride SMILES: ClC(=O)C1=CC=CC(Cl)=C1

PubChem CID 69252
CAS 618-46-2
Molecular Weight (g/mol) 175.01
MDL Number MFCD00000671
SMILES ClC(=O)C1=CC=CC(Cl)=C1
Synonym m-chlorobenzoyl chloride,benzoyl chloride, 3-chloro,benzoyl chloride, m-chloro,m-chlorobenzoylchloride,3-chlorobenzoylchloride,benzoylchloride, 3-chloro,mcoc,3-chlorobenzoic acid chloride,ccris 8615,3chlorobenzoyl chloride
IUPAC Name 3-chlorobenzoyl chloride
InChI Key WHIHIKVIWVIIER-UHFFFAOYSA-N
Molecular Formula C7H4Cl2O
6

Benzyltrimethylammonium dichloroiodate, 95%

CAS: 114971-52-7 Molecular Formula: C10H16Cl2IN Molecular Weight (g/mol): 348.049 MDL Number: MFCD00075259 InChI Key: PPDJNZTUDFPAHX-UHFFFAOYSA-N Synonym: benzyltrimethylammonium dichloroiodate,benzyltrimethylammonium dichloroiodide,btma-icl2,benzyl trimethylammonium dichloroiodate,benzyltrimethylazanium; dichloroiodanuide,pubchem21920,benzyltrimethylammoniumdichloroiodate PubChem CID: 2724680 SMILES: C[N+](C)(C)CC1=CC=CC=C1.Cl[I-]Cl

PubChem CID 2724680
CAS 114971-52-7
Molecular Weight (g/mol) 348.049
MDL Number MFCD00075259
SMILES C[N+](C)(C)CC1=CC=CC=C1.Cl[I-]Cl
Synonym benzyltrimethylammonium dichloroiodate,benzyltrimethylammonium dichloroiodide,btma-icl2,benzyl trimethylammonium dichloroiodate,benzyltrimethylazanium; dichloroiodanuide,pubchem21920,benzyltrimethylammoniumdichloroiodate
InChI Key PPDJNZTUDFPAHX-UHFFFAOYSA-N
Molecular Formula C10H16Cl2IN
7

Benzyltrimethylammonium bromide, 98+%

CAS: 5350-41-4 Molecular Formula: C10H16BrN Molecular Weight (g/mol): 230.15 MDL Number: MFCD00011780 InChI Key: UUZYBYIOAZTMGC-UHFFFAOYSA-M Synonym: benzyltrimethylammonium bromide,n,n,n-trimethyl-1-phenylmethanaminium bromide,trimethylbenzylammonium bromide,n-benzyl-n,n,n-trimethylammonium bromide,wv 562 german,benzenemethanaminium, n,n,n-trimethyl-, bromide,nsc 24,ammonium, benzyltrimethyl-, bromide,benzyltrimethylammonium bromide btm PubChem CID: 21449 IUPAC Name: benzyl(trimethyl)azanium;bromide SMILES: C[N+](C)(C)CC1=CC=CC=C1.[Br-]

PubChem CID 21449
CAS 5350-41-4
Molecular Weight (g/mol) 230.15
MDL Number MFCD00011780
SMILES C[N+](C)(C)CC1=CC=CC=C1.[Br-]
Synonym benzyltrimethylammonium bromide,n,n,n-trimethyl-1-phenylmethanaminium bromide,trimethylbenzylammonium bromide,n-benzyl-n,n,n-trimethylammonium bromide,wv 562 german,benzenemethanaminium, n,n,n-trimethyl-, bromide,nsc 24,ammonium, benzyltrimethyl-, bromide,benzyltrimethylammonium bromide btm
IUPAC Name benzyl(trimethyl)azanium;bromide
InChI Key UUZYBYIOAZTMGC-UHFFFAOYSA-M
Molecular Formula C10H16BrN
8

Benzyltrimethylammonium dichloroiodate, 99%

CAS: 114971-52-7 Molecular Formula: C10H16Cl2IN Molecular Weight (g/mol): 348.04 MDL Number: MFCD00075259 InChI Key: PPDJNZTUDFPAHX-UHFFFAOYSA-N Synonym: benzyltrimethylammonium dichloroiodate,benzyltrimethylammonium dichloroiodide,btma-icl2,benzyl trimethylammonium dichloroiodate,benzyltrimethylazanium; dichloroiodanuide,pubchem21920,benzyltrimethylammoniumdichloroiodate PubChem CID: 2724680 SMILES: C[N+](C)(C)CC1=CC=CC=C1.Cl[I-]Cl

PubChem CID 2724680
CAS 114971-52-7
Molecular Weight (g/mol) 348.04
MDL Number MFCD00075259
SMILES C[N+](C)(C)CC1=CC=CC=C1.Cl[I-]Cl
Synonym benzyltrimethylammonium dichloroiodate,benzyltrimethylammonium dichloroiodide,btma-icl2,benzyl trimethylammonium dichloroiodate,benzyltrimethylazanium; dichloroiodanuide,pubchem21920,benzyltrimethylammoniumdichloroiodate
InChI Key PPDJNZTUDFPAHX-UHFFFAOYSA-N
Molecular Formula C10H16Cl2IN
9

Benzyltrimethylammonium bromide, 98+%

CAS: 5350-41-4 Molecular Formula: C10H16BrN Molecular Weight (g/mol): 230.149 MDL Number: MFCD00011780 InChI Key: UUZYBYIOAZTMGC-UHFFFAOYSA-M Synonym: benzyltrimethylammonium bromide,n,n,n-trimethyl-1-phenylmethanaminium bromide,trimethylbenzylammonium bromide,n-benzyl-n,n,n-trimethylammonium bromide,wv 562 german,benzenemethanaminium, n,n,n-trimethyl-, bromide,nsc 24,ammonium, benzyltrimethyl-, bromide,benzyltrimethylammonium bromide btm PubChem CID: 21449 IUPAC Name: benzyl(trimethyl)azanium;bromide SMILES: C[N+](C)(C)CC1=CC=CC=C1.[Br-]

PubChem CID 21449
CAS 5350-41-4
Molecular Weight (g/mol) 230.149
MDL Number MFCD00011780
SMILES C[N+](C)(C)CC1=CC=CC=C1.[Br-]
Synonym benzyltrimethylammonium bromide,n,n,n-trimethyl-1-phenylmethanaminium bromide,trimethylbenzylammonium bromide,n-benzyl-n,n,n-trimethylammonium bromide,wv 562 german,benzenemethanaminium, n,n,n-trimethyl-, bromide,nsc 24,ammonium, benzyltrimethyl-, bromide,benzyltrimethylammonium bromide btm
IUPAC Name benzyl(trimethyl)azanium;bromide
InChI Key UUZYBYIOAZTMGC-UHFFFAOYSA-M
Molecular Formula C10H16BrN
10

N-Desmethyldoxylamine, TRC

CAS: 78868-03-8 Molecular Formula: C16H20N2O Molecular Weight (g/mol): 256.34 Synonym: N-Methyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine,N-Methyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine,Demethyldoxylamine SMILES: CNCCOC(C)(c1ccccc1)c2ccccn2

CAS 78868-03-8
Molecular Weight (g/mol) 256.34
SMILES CNCCOC(C)(c1ccccc1)c2ccccn2
Synonym N-Methyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine,N-Methyl-2-[1-phenyl-1-(2-pyridinyl)ethoxy]ethanamine,Demethyldoxylamine
Molecular Formula C16H20N2O
11

3-Phenylsulfonamidopyridine-5-boronic acid pinacol ester, 96%, Thermo Scientific Chemicals

CAS: 1083326-28-6 Molecular Formula: C17H21BN2O4S Molecular Weight (g/mol): 360.235 MDL Number: MFCD13190589 InChI Key: UXJVHVXONVGHIL-UHFFFAOYSA-N Synonym: n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,3-phenylsulfonamidopyridine-5-boronic acid pinacol ester,n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl-3-pyridinyl benzenesulfonamide,n-5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,n-5-4,4,5,5-tetramethyl-1,3,2 dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide PubChem CID: 52936632 IUPAC Name: N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]benzenesulfonamide SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)NS(=O)(=O)C3=CC=CC=C3

PubChem CID 52936632
CAS 1083326-28-6
Molecular Weight (g/mol) 360.235
MDL Number MFCD13190589
SMILES B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)NS(=O)(=O)C3=CC=CC=C3
Synonym n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,3-phenylsulfonamidopyridine-5-boronic acid pinacol ester,n-5-4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl-3-pyridinyl benzenesulfonamide,n-5-tetramethyl-1,3,2-dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide,n-5-4,4,5,5-tetramethyl-1,3,2 dioxaborolan-2-yl pyridin-3-yl benzenesulfonamide
IUPAC Name N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]benzenesulfonamide
InChI Key UXJVHVXONVGHIL-UHFFFAOYSA-N
Molecular Formula C17H21BN2O4S
13

Acrivastine, TRC

CAS: 87848-99-5 Molecular Formula: C22 H24 N2 O2 Molecular Weight (g/mol): 348.44 Synonym: 2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-, (2E)-,2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (2E)- (9CI),2-Propenoic acid, 3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (E,E)-,Acrivastine,BW 0270C,BW 825C,BW A825C,Semprex,Acrivastine IUPAC Name: (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid SMILES: Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3cccc(\C=C\C(=O)O)n3

CAS 87848-99-5
Molecular Weight (g/mol) 348.44
SMILES Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3cccc(\C=C\C(=O)O)n3
Synonym 2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-, (2E)-,2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (2E)- (9CI),2-Propenoic acid, 3-[6-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (E,E)-,Acrivastine,BW 0270C,BW 825C,BW A825C,Semprex,Acrivastine
IUPAC Name (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid
Molecular Formula C22 H24 N2 O2
14

(±)-Fluazifop, TRC

CAS: 69335-91-7 Molecular Formula: C15 H12 F3 N O4 Molecular Weight (g/mol): 327.26 Synonym: 2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid,(±)-Fluazifop,Fluazifop,Fluazifop,Propanoic acid, 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]- (9CI, ACI) IUPAC Name: 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid SMILES: CC(Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(=O)O

CAS 69335-91-7
Molecular Weight (g/mol) 327.26
SMILES CC(Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C(=O)O
Synonym 2-[4-[[5-(Trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid,(±)-Fluazifop,Fluazifop,Fluazifop,Propanoic acid, 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]- (9CI, ACI)
IUPAC Name 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
Molecular Formula C15 H12 F3 N O4
15

(R)-Clodinafop, TRC

CAS: 114420-56-3 Molecular Formula: C14 H11 Cl F N O4 Molecular Weight (g/mol): 311.69 Synonym: Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-, (R)-,(2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid,CGA 193469,Clodinafop IUPAC Name: (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoic acid SMILES: C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O

CAS 114420-56-3
Molecular Weight (g/mol) 311.69
SMILES C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O
Synonym Propanoic acid, 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-, (R)-,(2R)-2-[4-[(5-Chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid,CGA 193469,Clodinafop
IUPAC Name (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoic acid
Molecular Formula C14 H11 Cl F N O4