Benzene and substituted derivatives
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2,4-Dinitrobenzenesulfonic acid sodium salt, 97%
CAS: 885-62-1 Molecular Formula: C6H3N2NaO7S Molecular Weight (g/mol): 270.15 MDL Number: MFCD00007471,MFCD10567393 InChI Key: GSBYVRKLPCSLNV-UHFFFAOYSA-M Synonym: sodium 2,4-dinitrobenzenesulfonate hydrate,acmc-209quh,sodium dnbs hydrate,2,4-dinitrobenzenesulfonic acid sodium salt hydrate PubChem CID: 70700115 IUPAC Name: sodium;2,4-dinitrobenzenesulfonate;hydrate SMILES: [Na+].[O-][N+](=O)C1=CC=C(C(=C1)[N+]([O-])=O)S([O-])(=O)=O
| PubChem CID | 70700115 |
|---|---|
| CAS | 885-62-1 |
| Molecular Weight (g/mol) | 270.15 |
| MDL Number | MFCD00007471,MFCD10567393 |
| SMILES | [Na+].[O-][N+](=O)C1=CC=C(C(=C1)[N+]([O-])=O)S([O-])(=O)=O |
| Synonym | sodium 2,4-dinitrobenzenesulfonate hydrate,acmc-209quh,sodium dnbs hydrate,2,4-dinitrobenzenesulfonic acid sodium salt hydrate |
| IUPAC Name | sodium;2,4-dinitrobenzenesulfonate;hydrate |
| InChI Key | GSBYVRKLPCSLNV-UHFFFAOYSA-M |
| Molecular Formula | C6H3N2NaO7S |
Bis(4-chlorophenyl) sulfone, 99%
CAS: 80-07-9 Molecular Formula: C12H8Cl2O2S Molecular Weight (g/mol): 287.15 MDL Number: MFCD00000619 InChI Key: GPAPPPVRLPGFEQ-UHFFFAOYSA-N Synonym: 4,4'-dichlorodiphenyl sulfone,bis 4-chlorophenyl sulfone,p,p'-dichlorodiphenyl sulfone,sulfone, bis p-chlorophenyl,4-chlorophenyl sulfone,1,1'-sulfonylbis 4-chlorobenzene,bis p-chlorophenyl sulfone,benzene, 1,1'-sulfonylbis 4-chloro,p-chlorophenyl sulfone,4,4'-dichlorodiphenylsulfone PubChem CID: 6625 SMILES: ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1
| PubChem CID | 6625 |
|---|---|
| CAS | 80-07-9 |
| Molecular Weight (g/mol) | 287.15 |
| MDL Number | MFCD00000619 |
| SMILES | ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1 |
| Synonym | 4,4'-dichlorodiphenyl sulfone,bis 4-chlorophenyl sulfone,p,p'-dichlorodiphenyl sulfone,sulfone, bis p-chlorophenyl,4-chlorophenyl sulfone,1,1'-sulfonylbis 4-chlorobenzene,bis p-chlorophenyl sulfone,benzene, 1,1'-sulfonylbis 4-chloro,p-chlorophenyl sulfone,4,4'-dichlorodiphenylsulfone |
| InChI Key | GPAPPPVRLPGFEQ-UHFFFAOYSA-N |
| Molecular Formula | C12H8Cl2O2S |
N,N'-Diphenylthiourea, 98%
CAS: 102-08-9 Molecular Formula: C13H12N2S Molecular Weight (g/mol): 228.31 MDL Number: MFCD00004921 InChI Key: FCSHMCFRCYZTRQ-UHFFFAOYSA-N Synonym: thiocarbanilide,diphenylthiourea,1,3-diphenyl-2-thiourea,n,n'-diphenylthiourea,sulfocarbanilide,sym-diphenylthiourea,thiourea, n,n'-diphenyl,stabilisator c,rhenocure ca,vulkacit ca PubChem CID: 700999 IUPAC Name: 1,3-diphenylthiourea SMILES: S=C(NC1=CC=CC=C1)NC1=CC=CC=C1
| PubChem CID | 700999 |
|---|---|
| CAS | 102-08-9 |
| Molecular Weight (g/mol) | 228.31 |
| MDL Number | MFCD00004921 |
| SMILES | S=C(NC1=CC=CC=C1)NC1=CC=CC=C1 |
| Synonym | thiocarbanilide,diphenylthiourea,1,3-diphenyl-2-thiourea,n,n'-diphenylthiourea,sulfocarbanilide,sym-diphenylthiourea,thiourea, n,n'-diphenyl,stabilisator c,rhenocure ca,vulkacit ca |
| IUPAC Name | 1,3-diphenylthiourea |
| InChI Key | FCSHMCFRCYZTRQ-UHFFFAOYSA-N |
| Molecular Formula | C13H12N2S |
Dichlorobis(tri-o-tolylphosphine)palladium(II), 95%
CAS: 40691-33-6 Molecular Formula: C42H42Cl2P2Pd Molecular Weight (g/mol): 786.06 MDL Number: MFCD00274659 InChI Key: GMLMZLGOMMIIMA-UHFFFAOYSA-L Synonym: palladium,dichlorobis tris 2-methylphenyl phosphine PubChem CID: 90656943 IUPAC Name: palladium;tris(2-methylphenyl)phosphane;dichloride SMILES: Cl[Pd++]Cl.CC1=CC=CC=C1P(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1.CC1=CC=CC=C1P(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1
| PubChem CID | 90656943 |
|---|---|
| CAS | 40691-33-6 |
| Molecular Weight (g/mol) | 786.06 |
| MDL Number | MFCD00274659 |
| SMILES | Cl[Pd++]Cl.CC1=CC=CC=C1P(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1.CC1=CC=CC=C1P(C1=C(C)C=CC=C1)C1=C(C)C=CC=C1 |
| Synonym | palladium,dichlorobis tris 2-methylphenyl phosphine |
| IUPAC Name | palladium;tris(2-methylphenyl)phosphane;dichloride |
| InChI Key | GMLMZLGOMMIIMA-UHFFFAOYSA-L |
| Molecular Formula | C42H42Cl2P2Pd |
Ethyl 2-chlorobenzoate, 98%
CAS: 7335-25-3 Molecular Formula: C9H9ClO2 Molecular Weight (g/mol): 184.62 MDL Number: MFCD00016338 InChI Key: RETLCWPMLJPOTP-UHFFFAOYSA-N Synonym: 2-chlorobenzoic acid ethyl ester,ethyl o-chlorobenzoate,benzoic acid, 2-chloro-, ethyl ester,ethyl-2-chlorobenzoate,ethyl2-chlorobenzoate,pubchem3703,acmc-1bfxj,ethyl 2-chloranylbenzoate,chlorobenzoic acid ethyl ester,ksc498a5r PubChem CID: 81783 IUPAC Name: ethyl 2-chlorobenzoate SMILES: CCOC(=O)C1=CC=CC=C1Cl
| PubChem CID | 81783 |
|---|---|
| CAS | 7335-25-3 |
| Molecular Weight (g/mol) | 184.62 |
| MDL Number | MFCD00016338 |
| SMILES | CCOC(=O)C1=CC=CC=C1Cl |
| Synonym | 2-chlorobenzoic acid ethyl ester,ethyl o-chlorobenzoate,benzoic acid, 2-chloro-, ethyl ester,ethyl-2-chlorobenzoate,ethyl2-chlorobenzoate,pubchem3703,acmc-1bfxj,ethyl 2-chloranylbenzoate,chlorobenzoic acid ethyl ester,ksc498a5r |
| IUPAC Name | ethyl 2-chlorobenzoate |
| InChI Key | RETLCWPMLJPOTP-UHFFFAOYSA-N |
| Molecular Formula | C9H9ClO2 |
| CAS | 1013-88-3 |
|---|---|
| Molecular Weight (g/mol) | 181.23 g/mol |
Bis(2-ethylhexyl) phthalate, 98+%, Thermo Scientific Chemicals
CAS: 117-81-7 Molecular Formula: C24H38O4 Molecular Weight (g/mol): 390.564 MDL Number: MFCD00009493 InChI Key: BJQHLKABXJIVAM-UHFFFAOYSA-N Synonym: dehp,bis 2-ethylhexyl phthalate,di 2-ethylhexyl phthalate,diethylhexyl phthalate,di-sec-octyl phthalate,octyl phthalate,fleximel,octoil PubChem CID: 8343 ChEBI: CHEBI:17747 IUPAC Name: bis(2-ethylhexyl) benzene-1,2-dicarboxylate SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
| PubChem CID | 8343 |
|---|---|
| CAS | 117-81-7 |
| Molecular Weight (g/mol) | 390.564 |
| ChEBI | CHEBI:17747 |
| MDL Number | MFCD00009493 |
| SMILES | CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC |
| Synonym | dehp,bis 2-ethylhexyl phthalate,di 2-ethylhexyl phthalate,diethylhexyl phthalate,di-sec-octyl phthalate,octyl phthalate,fleximel,octoil |
| IUPAC Name | bis(2-ethylhexyl) benzene-1,2-dicarboxylate |
| InChI Key | BJQHLKABXJIVAM-UHFFFAOYSA-N |
| Molecular Formula | C24H38O4 |
N,N-Dimethyl-p-toluidine, 99%
CAS: 99-97-8 Molecular Formula: C9H13N Molecular Weight (g/mol): 135.21 MDL Number: MFCD00008316 InChI Key: GYVGXEWAOAAJEU-UHFFFAOYSA-N Synonym: n,n-dimethyl-p-toluidine,dimethyl-p-toluidine,benzenamine, n,n,4-trimethyl,n,n-dimethyl-4-methylaniline,n,n-dimethyl-para-toluidine,4,n,n-trimethylaniline,dimethyl-4-toluidine,p-dimethylamino toluene,n,n-dimethyl-p-tolylamine,n,n,4-trimethylbenzenamine PubChem CID: 7471 IUPAC Name: N,N,4-trimethylaniline SMILES: CN(C)C1=CC=C(C)C=C1
| PubChem CID | 7471 |
|---|---|
| CAS | 99-97-8 |
| Molecular Weight (g/mol) | 135.21 |
| MDL Number | MFCD00008316 |
| SMILES | CN(C)C1=CC=C(C)C=C1 |
| Synonym | n,n-dimethyl-p-toluidine,dimethyl-p-toluidine,benzenamine, n,n,4-trimethyl,n,n-dimethyl-4-methylaniline,n,n-dimethyl-para-toluidine,4,n,n-trimethylaniline,dimethyl-4-toluidine,p-dimethylamino toluene,n,n-dimethyl-p-tolylamine,n,n,4-trimethylbenzenamine |
| IUPAC Name | N,N,4-trimethylaniline |
| InChI Key | GYVGXEWAOAAJEU-UHFFFAOYSA-N |
| Molecular Formula | C9H13N |
(S)-2-Diphenylmethylpyrrolidine, 97+%
CAS: 119237-64-8 Molecular Formula: C17H20N Molecular Weight (g/mol): 238.35 MDL Number: MFCD00799525 InChI Key: OXOBKZZXZVFOBB-INIZCTEOSA-O Synonym: s-2-benzhydrylpyrrolidine,s---2-diphenylmethyl pyrrolidine,s-2-diphenylmethylpyrrolidine,2s-2-diphenylmethyl pyrrolidine,2s-2-benzhydrylpyrrolidine,2s-2-benzylhydrylpyrrolidine,2r-2-benzhydrylpyrrolidine,pubchem18168,2alpha-benzhydrylpyrrolidine,s-2-benzhydryl-pyrrolidine PubChem CID: 2734053 SMILES: C1C[NH2+][C@@H](C1)C(C1=CC=CC=C1)C1=CC=CC=C1
| PubChem CID | 2734053 |
|---|---|
| CAS | 119237-64-8 |
| Molecular Weight (g/mol) | 238.35 |
| MDL Number | MFCD00799525 |
| SMILES | C1C[NH2+][C@@H](C1)C(C1=CC=CC=C1)C1=CC=CC=C1 |
| Synonym | s-2-benzhydrylpyrrolidine,s---2-diphenylmethyl pyrrolidine,s-2-diphenylmethylpyrrolidine,2s-2-diphenylmethyl pyrrolidine,2s-2-benzhydrylpyrrolidine,2s-2-benzylhydrylpyrrolidine,2r-2-benzhydrylpyrrolidine,pubchem18168,2alpha-benzhydrylpyrrolidine,s-2-benzhydryl-pyrrolidine |
| InChI Key | OXOBKZZXZVFOBB-INIZCTEOSA-O |
| Molecular Formula | C17H20N |
Diatrizoic acid
CAS: 117-96-4 Molecular Formula: C11H9I3N2O4 Molecular Weight (g/mol): 613.92 MDL Number: MFCD00069960 InChI Key: YVPYQUNUQOZFHG-UHFFFAOYSA-N Synonym: diatrizoic acid,amidotrizoic acid,diatrizoate,amidotrizoate,urogranoic acid,urografin acid,odiston,urotrast,diat,diatriazoate PubChem CID: 2140 ChEBI: CHEBI:53691 IUPAC Name: 3,5-diacetamido-2,4,6-triiodobenzoic acid SMILES: CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I
| PubChem CID | 2140 |
|---|---|
| CAS | 117-96-4 |
| Molecular Weight (g/mol) | 613.92 |
| ChEBI | CHEBI:53691 |
| MDL Number | MFCD00069960 |
| SMILES | CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I |
| Synonym | diatrizoic acid,amidotrizoic acid,diatrizoate,amidotrizoate,urogranoic acid,urografin acid,odiston,urotrast,diat,diatriazoate |
| IUPAC Name | 3,5-diacetamido-2,4,6-triiodobenzoic acid |
| InChI Key | YVPYQUNUQOZFHG-UHFFFAOYSA-N |
| Molecular Formula | C11H9I3N2O4 |
Ambroxol hydrochloride, 98%
CAS: 23828-92-4 Molecular Formula: C13H18Br2N2O Molecular Weight (g/mol): 378.108 MDL Number: MFCD00078932 InChI Key: JBDGDEWWOUBZPM-UHFFFAOYSA-N Synonym: ambroxol,ambroxolum,bisolvon metabolite viii,bromhexine-metabolite viii,4-2-amino-3,5-dibromobenzyl amino cyclohexanol,ambroxol inn:ban,ambroxol ep impurity d,ambroxol base,ambroxolum inn-latin,rac-cis-ambroxol PubChem CID: 2132 IUPAC Name: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol SMILES: C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O
| PubChem CID | 2132 |
|---|---|
| CAS | 23828-92-4 |
| Molecular Weight (g/mol) | 378.108 |
| MDL Number | MFCD00078932 |
| SMILES | C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O |
| Synonym | ambroxol,ambroxolum,bisolvon metabolite viii,bromhexine-metabolite viii,4-2-amino-3,5-dibromobenzyl amino cyclohexanol,ambroxol inn:ban,ambroxol ep impurity d,ambroxol base,ambroxolum inn-latin,rac-cis-ambroxol |
| IUPAC Name | 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol |
| InChI Key | JBDGDEWWOUBZPM-UHFFFAOYSA-N |
| Molecular Formula | C13H18Br2N2O |
4-Bromostyrene, 98%, stab. with 0.1% 4-tert-butylcatechol
CAS: 2039-82-9 Molecular Formula: C8H7Br Molecular Weight (g/mol): 183.05 MDL Number: MFCD00000110 InChI Key: WGGLDBIZIQMEGH-UHFFFAOYSA-N Synonym: 4-bromostyrene,1-bromo-4-vinylbenzene,p-bromostyrene,benzene, 1-bromo-4-ethenyl,styrene, p-bromo,1-4-bromophenyl ethylene,unii-tvk4s80xlu,p-bromo styrene,1-bromo-4-vinyl-benzene,tvk4s80xlu PubChem CID: 16263 IUPAC Name: 1-bromo-4-ethenylbenzene SMILES: BrC1=CC=C(C=C)C=C1
| PubChem CID | 16263 |
|---|---|
| CAS | 2039-82-9 |
| Molecular Weight (g/mol) | 183.05 |
| MDL Number | MFCD00000110 |
| SMILES | BrC1=CC=C(C=C)C=C1 |
| Synonym | 4-bromostyrene,1-bromo-4-vinylbenzene,p-bromostyrene,benzene, 1-bromo-4-ethenyl,styrene, p-bromo,1-4-bromophenyl ethylene,unii-tvk4s80xlu,p-bromo styrene,1-bromo-4-vinyl-benzene,tvk4s80xlu |
| IUPAC Name | 1-bromo-4-ethenylbenzene |
| InChI Key | WGGLDBIZIQMEGH-UHFFFAOYSA-N |
| Molecular Formula | C8H7Br |
Diphenylmethane, 99+%
CAS: 101-81-5 Molecular Formula: C13H12 Molecular Weight (g/mol): 168.24 MDL Number: MFCD00004781 InChI Key: CZZYITDELCSZES-UHFFFAOYSA-N Synonym: diphenylmethane,ditan,ditane,benzene, 1,1'-methylenebis,diphenyl methane,benzene, benzyl,methane, diphenyl,1,1'-dimethylenebis benzene,benzene, phenylmethyl,methylenedibenzene PubChem CID: 7580 ChEBI: CHEBI:38884 IUPAC Name: benzylbenzene SMILES: C(C1=CC=CC=C1)C1=CC=CC=C1
| PubChem CID | 7580 |
|---|---|
| CAS | 101-81-5 |
| Molecular Weight (g/mol) | 168.24 |
| ChEBI | CHEBI:38884 |
| MDL Number | MFCD00004781 |
| SMILES | C(C1=CC=CC=C1)C1=CC=CC=C1 |
| Synonym | diphenylmethane,ditan,ditane,benzene, 1,1'-methylenebis,diphenyl methane,benzene, benzyl,methane, diphenyl,1,1'-dimethylenebis benzene,benzene, phenylmethyl,methylenedibenzene |
| IUPAC Name | benzylbenzene |
| InChI Key | CZZYITDELCSZES-UHFFFAOYSA-N |
| Molecular Formula | C13H12 |
p-Toluenesulfonic acid monohydrate, 97.5%, pure
CAS: 6192-52-5 MDL Number: MFCD00142137 InChI Key: KJIFKLIQANRMOU-UHFFFAOYSA-N Synonym: p-toluenesulfonic acid monohydrate,4-methylbenzenesulfonic acid hydrate,4-methylbenzenesulfonic acid monohydrate,p-toluene sulfonic acid monohydrate,unii-3bto78gaff,benzenesulfonic acid, 4-methyl-, monohydrate,ptoluenesulfonic acid,p-toluenesulfonic acid, monohydrate,3bto78gaff,4-methylbenzene-1-sulfonic acid hydrate PubChem CID: 521998 IUPAC Name: 4-methylbenzenesulfonic acid;hydrate SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.O
| PubChem CID | 521998 |
|---|---|
| CAS | 6192-52-5 |
| MDL Number | MFCD00142137 |
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)O.O |
| Synonym | p-toluenesulfonic acid monohydrate,4-methylbenzenesulfonic acid hydrate,4-methylbenzenesulfonic acid monohydrate,p-toluene sulfonic acid monohydrate,unii-3bto78gaff,benzenesulfonic acid, 4-methyl-, monohydrate,ptoluenesulfonic acid,p-toluenesulfonic acid, monohydrate,3bto78gaff,4-methylbenzene-1-sulfonic acid hydrate |
| IUPAC Name | 4-methylbenzenesulfonic acid;hydrate |
| InChI Key | KJIFKLIQANRMOU-UHFFFAOYSA-N |
4-Methoxy-3-nitrobenzaldehyde, 98%
CAS: 31680-08-7 Molecular Formula: C8H7NO4 Molecular Weight (g/mol): 181.15 MDL Number: MFCD00126498 InChI Key: YTCRQCGRYCKYNO-UHFFFAOYSA-N Synonym: 3-nitro-4-anisaldehyde,4-methoxy-3-nitro-benzaldehyde,benzaldehyde, 4-methoxy-3-nitro,3-nitro-4-methoxybenzaldehyde,pubchem8145,3-nitro-p-anisaldehyde,acmc-1adwt,4-methoxy-5-nitrobenzaldehyde,4-methoxy-3-nitrobenzaldehyde PubChem CID: 700608 IUPAC Name: 4-methoxy-3-nitrobenzaldehyde SMILES: COC1=CC=C(C=O)C=C1[N+]([O-])=O
| PubChem CID | 700608 |
|---|---|
| CAS | 31680-08-7 |
| Molecular Weight (g/mol) | 181.15 |
| MDL Number | MFCD00126498 |
| SMILES | COC1=CC=C(C=O)C=C1[N+]([O-])=O |
| Synonym | 3-nitro-4-anisaldehyde,4-methoxy-3-nitro-benzaldehyde,benzaldehyde, 4-methoxy-3-nitro,3-nitro-4-methoxybenzaldehyde,pubchem8145,3-nitro-p-anisaldehyde,acmc-1adwt,4-methoxy-5-nitrobenzaldehyde,4-methoxy-3-nitrobenzaldehyde |
| IUPAC Name | 4-methoxy-3-nitrobenzaldehyde |
| InChI Key | YTCRQCGRYCKYNO-UHFFFAOYSA-N |
| Molecular Formula | C8H7NO4 |