2-isocyanatobenzonitrile

• ChemBase ID: 229080
• Molecular Formular: C8H4N2O
• Molecular Mass: 144.13016
• Monoisotopic Mass: 144.03236276
• SMILES: C(=Nc1c(C#N)cccc1)=O
• Canonical SMILES: O=C=Nc1ccccc1C#N
• InChI: InChI=1S/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H
• InChIKey: FQLNVWAFXQUXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatobenzonitrile
• IUPAC Traditional name: 2-isocyanatobenzonitrile
• Synonyms: 2-Isocyanato-benzonitrile

Database IDs

• CAS Number: 42066-86-4
• MDL Number: MFCD00829130
• PubChem SID: 164284990
• PubChem CID: 2735873

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: 14.475983 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.652

Product Information

• Purity: 95%