Basic information
- CAS
62967-27-5- Standard SMILES
O=C=Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1- InChIKey
QSGQZDCTAJVFHA-UHFFFAOYSA-N- Molecular formula
- C13H9N3O3
- Average molar mass
- 255.23 g/mol
- Monoisotopic mass
- 255.06439116
Names & identifiers
- Preferred name
- (p-(p-Nitroanilino)phenyl)isocyanic acid
- IUPAC
- 4-isocyanato-N-(4-nitrophenyl)aniline
- English name
- p-(p-Nitroanilino)phenyl isocyanate
- Molecular formula
- C13H9N3O3
- Molecular weight
- 255.23
Names & synonyms
4-Isocyano-4'-nitrodiphenylamine62967-27-54-isocyanato-N-(4-nitrophenyl)aniline(p-(p-Nitroanilino)phenyl)isocyanic acidBRN 30353294-Isocyanato-N-(4-nitrophenyl)benzenamineBenzenamine, 4-isocyanato-N-(4-nitrophenyl)-ISOCYANIC ACID, (p-(p-NITROANILINO)PHENYL)-CHEMBL3248479SCHEMBL11221931DTXSID10978827p-(p-Nitroanilino)phenyl isocyanate
Database identifiers
- CAS
62967-27-5- PubChem CID
- 44227
- DTXSID
DTXSID10978827- ChEMBL
CHEMBL3248479- Nikkaji
- J68.775H
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 87.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 347
Physicochemical properties
- Boiling point
- 398.46 °C · 398.46°C (rough estimate)
- Density
- 1.2848 · 1.2848 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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