5-(chloromethyl)-2-methoxybenzonitrile

• ChemBase ID: 281277
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c1(C#N)c(ccc(c1)CCl)OC
• Canonical SMILES: N#Cc1cc(CCl)ccc1OC
• InChI: InChI=1S/C9H8ClNO/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4H,5H2,1H3
• InChIKey: BQELMAMWVOZOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-methoxybenzonitrile
• IUPAC Traditional name: 5-(chloromethyl)-2-methoxybenzonitrile
• Synonyms: 5-(chloromethyl)-2-methoxybenzonitrile

Database IDs

• MDL Number: MFCD18394249
• PubChem SID: 180666808
• PubChem CID: 22996191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2589128
• LogD (pH = 7.4): 2.2589128
• Log P: 2.2589128
• Molar Refractivity: 48.1097 cm^3
• Polarizability: 18.344065 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%