2-(chloromethyl)benzonitrile

• ChemBase ID: 70355
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: C(#N)c1c(cccc1)CCl
• Canonical SMILES: N#Cc1ccccc1CCl
• InChI: InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
• InChIKey: ZSHNOXOGXHXLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)benzonitrile
• IUPAC Traditional name: 2-cyanobenzyl chloride
• Synonyms: 2-(Chloromethyl)benzonitrile

Database IDs

• CAS Number: 612-13-5
• MDL Number: MFCD00019745
• PubChem SID: 162036075
• PubChem CID: 69152

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.416584
• LogD (pH = 7.4): 2.416584
• Log P: 2.416584
• Molar Refractivity: 41.6465 cm^3
• Polarizability: 15.81071 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.277

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%