2-[4-(chloromethyl)phenoxy]benzonitrile

• ChemBase ID: 275936
• Molecular Formular: C14H10ClNO
• Molecular Mass: 243.6883
• Monoisotopic Mass: 243.04509163
• SMILES: N#Cc1c(Oc2ccc(cc2)CCl)cccc1
• Canonical SMILES: ClCc1ccc(cc1)Oc1ccccc1C#N
• InChI: InChI=1S/C14H10ClNO/c15-9-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)10-16/h1-8H,9H2
• InChIKey: CQFCNUZMGFTEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11190660
• PubChem SID: 164331846
• PubChem CID: 28946929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9168713
• LogD (pH = 7.4): 3.9168713
• Log P: 3.9168713
• Molar Refractivity: 67.8873 cm^3
• Polarizability: 26.138433 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 4.235

Product Information

• Purity: 95%