4-isocyanatobenzonitrile

• ChemBase ID: 75257
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: N(=C=O)c1ccc(cc1)C#N
• Canonical SMILES: O=C=Nc1ccc(cc1)C#N
• InChI: InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
• InChIKey: TVSXDZNUTPLDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatobenzonitrile
• IUPAC Traditional name: 4-isocyanatobenzonitrile
• Synonyms: 4-Cyanophenyl isocyanate; 4-Isocyanatobenzonitrile

Database IDs

• CAS Number: 40465-45-0
• MDL Number: MFCD00037038
• PubChem SID: 162040175
• PubChem CID: 170380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7388977
• LogD (pH = 7.4): 1.7388977
• Log P: 1.7388977
• Molar Refractivity: 40.8516 cm^3
• Polarizability: 14.472727 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C

Safety Information

• Storage Warning: Toxic/Harmful/Lachrymatory/Keep Cold