4-chlorobenzoyl cyanide

• ChemBase ID: 270529
• Molecular Formular: C8H4ClNO
• Molecular Mass: 165.57646
• Monoisotopic Mass: 164.99814143
• SMILES: N#CC(=O)c1ccc(cc1)Cl
• Canonical SMILES: N#CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H4ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H
• InChIKey: UDBBCXDMJVNFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzoyl cyanide
• IUPAC Traditional name: 4-chlorobenzoyl cyanide
• Synonyms: 4-chlorobenzoyl cyanide; (4-Chloro-phenyl)-oxo-acetonitrile

Database IDs

• CAS Number: 13014-48-7
• MDL Number: MFCD06658396
• PubChem SID: 164326439
• PubChem CID: 9834051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3191476
• LogD (pH = 7.4): 2.3191476
• Log P: 2.3191476
• Molar Refractivity: 42.0398 cm^3
• Polarizability: 15.800911 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%; 97%