2-[4-(chloromethyl)phenoxy]acetonitrile

• ChemBase ID: 283302
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N#CCOc1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)OCC#N
• InChI: InChI=1S/C9H8ClNO/c10-7-8-1-3-9(4-2-8)12-6-5-11/h1-4H,6-7H2
• InChIKey: UAQCNNKQQNZLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)phenoxy]acetonitrile
• IUPAC Traditional name: 2-[4-(chloromethyl)phenoxy]acetonitrile
• Synonyms: 2-[4-(chloromethyl)phenoxy]acetonitrile

Database IDs

• MDL Number: MFCD11124755
• PubChem SID: 180668833
• PubChem CID: 23514379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9387488
• LogD (pH = 7.4): 1.9387488
• Log P: 1.9387488
• Molar Refractivity: 47.452 cm^3
• Polarizability: 18.199726 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%