3-isocyanatobenzonitrile

• ChemBase ID: 35939
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: C(=Nc1cc(C#N)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)C#N
• InChI: InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
• InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatobenzonitrile
• IUPAC Traditional name: 3-isocyanatobenzonitrile
• Synonyms: 3-Isocyanatobenzonitrile

Database IDs

• CAS Number: 16413-26-6
• MDL Number: MFCD00013856
• PubChem SID: 160999246
• PubChem CID: 2733315

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: 14.473003 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false