5-chloro-2-isocyanatobenzonitrile

• ChemBase ID: 230677
• Molecular Formular: C8H3ClN2O
• Molecular Mass: 178.57522
• Monoisotopic Mass: 177.99339041
• SMILES: c1(C#N)c(N=C=O)ccc(c1)Cl
• Canonical SMILES: O=C=Nc1ccc(cc1C#N)Cl
• InChI: InChI=1S/C8H3ClN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H
• InChIKey: HGZKGYSDLSMMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-isocyanatobenzonitrile
• IUPAC Traditional name: 5-chloro-2-isocyanatobenzonitrile
• Synonyms: 5-chloro-2-isocyanatobenzonitrile

Database IDs

• CAS Number: 64411-72-9
• MDL Number: MFCD06660667
• PubChem SID: 164286587
• PubChem CID: 3850136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3429422
• LogD (pH = 7.4): 2.3429422
• Log P: 2.3429422
• Molar Refractivity: 45.6564 cm^3
• Polarizability: 16.39935 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.061

Product Information

• Purity: 95%