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Basic Information
CAS No.: 62967-27-5
Name: p-(p-Nitroanilino)phenyl isocyanate
Molecular Structure:
Molecular Structure of 62967-27-5 (p-(p-Nitroanilino)phenyl isocyanate)
Formula: C13H9N3O3
Molecular Weight: 255.25
Synonyms: 4-Isocyano-4'-nitrodiphenylamine;(p-(p-Nitroanilino)phenyl)isocyanic acid;4-Nitro-4-isocyanatodiphenylamine;4-Isocyanato-N-(4-nitrophenyl)benzenamine;N-(4-ISOCYANATOPHENYL)-4-NITRO-ANILINE;ISOCYANIC ACID,(p-(p-NITROANILINO)PHENYL);
Density: 1.29g/cm3
Boiling Point: 427.4°C at 760 mmHg
Flash Point: 212.3°C
Safety: Mutation data reported. When heated to decomposition it emits toxic fumes of CN− and NOx. See also ISOCYANATES and NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
PSA: 87.28000
LogP: 3.90190
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Chemistry

Product Name:  4-Isocyano-4'-nitrodiphenylamine (CAS NO.62967-27-5)


Molecular Formula: C13H9N3O3
Molecular Weight: 255.25g/mol
Mol File: 62967-27-5.mol
Boiling point: 427.4 °C at 760 mmHg
Flash Point: 212.3 °C
Surface Tension: 55.3 dyne/cm
Enthalpy of Vaporization: 68.23 kJ/mol
Vapour Pressure: 1.65E-07 mmHg at 25°C
XLogP3-AA: 4.6
H-Bond Donor: 1
H-Bond Acceptor: 5
Structure Descriptors of 4-Isocyano-4'-nitrodiphenylamine (CAS NO.62967-27-5):
  IUPAC Name: N-(4-isocyanatophenyl)-4-nitroaniline
  Canonical SMILES: C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])N=C=O
  InChI: InChI=1S/C13H9N3O3/c17-9-14-10-1-3-11(4-2-10)15-12-5-7-13(8-6-12)16(18)19/h1-8,15H 
  InChIKey: QSGQZDCTAJVFHA-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mmo-sat 17 nmol/plate

     JMCMAR    Journal of Medicinal Chemistry. 20 (1977),981.
2.    

mma-sat 17 nmol/plate

     JMCMAR    Journal of Medicinal Chemistry. 20 (1977),981.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic fumes of CN− and NOx. See also ISOCYANATES and NITRO COMPOUNDS of AROMATIC HYDROCARBONS.

Specification

  4-Isocyano-4'-nitrodiphenylamine , its CAS NO. is 62967-27-5, the synonyms are (p-(p-Nitroanilino)phenyl)isocyanic acid
benzenamine ; 4-Isocyano-4'-nitrodiphenylamine ; BRN 3035329 ; Benzenamine, 4-isocyanato-N-(4-nitrophenyl)- (9CI) ; Isocyanic acid, (p-(p-nitroanilino)phenyl)- .