Basic information
- CAS
35958-51-1- Standard SMILES
CC(=O)Nc1ccc(-c2ccc(NC(C)=O)c(Cl)c2)cc1Cl- InChIKey
SFGLMMLBVAJMJE-UHFFFAOYSA-N- Molecular formula
- C16H14Cl2N2O2
- Average molar mass
- 337.2 g/mol
- Monoisotopic mass
- 336.0432331
Overview
3,3-dichlorobenzidine urinary metabolite in rat
Names & identifiers
- Preferred name
- 3,3'-Dichloro-N,N'-diacetylbenzidine
- IUPAC
- N-[4-(4-acetamido-3-chlorophenyl)-2-chlorophenyl]acetamide
- English name
- 3,3'-dichloro-N,N'-diacetylbenzidine
- Molecular formula
- C16H14Cl2N2O2
- Molecular weight
- 337.2
Names & synonyms
3,3'-Dichloro-N,N'-diacetylbenzidine35958-51-1RefChem:910538N-[4-(4-acetamido-3-chlorophenyl)-2-chlorophenyl]acetamideAcetamide,N,N'-(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis- (9CI)2',2'''-Dichloro-4',4'''-biacetanilideCBMicro_013292BRN 2760935Cambridge id 5181240Oprea1_7919354-13-00-00385 (Beilstein Handbook Reference)SCHEMBL9400181
Show more names
4'-(4-Acetylamino-3-chlorophenyl)-2'-chloroacetanilideAcetamide, N,N'-(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis-
4',4'''-BIACETANILIDE, 2', 2'''-DICHLORO-DTXSID9036858SMSF0004168CB03595N,N'-Diacetyl-3,3'-dichlorobenzidineBIM-0013229.P001SR-01000197762SR-01000197762-1
Database identifiers
- CAS
35958-51-1- PubChem CID
- 37320
- DTXSID
DTXSID9036858
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Melting point
- 302 °C · 302 °C(Solv: acetic acid (64-19-7))
- Boiling point
- 584.5 · 584.5±50.0 °C(Predicted)
- Density
- 1.377 · 1.377±0.06 g/cm3(Predicted)
- pka
- 13.54 · 13.54±0.70(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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