(E)-(4-isocyanatophenyl)(phenyl)diazene

• ChemBase ID: 57097
• Molecular Formular: C13H9N3O
• Molecular Mass: 223.23006
• Monoisotopic Mass: 223.07456192
• SMILES: N(=N\c1ccc(cc1)N=C=O)/c1ccccc1
• Canonical SMILES: O=C=Nc1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C13H9N3O/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H/b16-15+
• InChIKey: HICXYNWIRHBSKQ-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(4-isocyanatophenyl)(phenyl)diazene
• IUPAC Traditional name: (E)-(4-isocyanatophenyl)(phenyl)diazene
• Synonyms: (E)-1-(4-Isocyanatophenyl)-2-phenyldiazene

Database IDs

• CAS Number: 321951-62-6
• MDL Number: MFCD00152743
• PubChem SID: 162061860
• PubChem CID: 74747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2886934
• LogD (pH = 7.4): 4.2886953
• Log P: 4.2886953
• Molar Refractivity: 69.449 cm^3
• Polarizability: 23.865793 Å^3
• Polar Surface Area: 54.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false