2-(5-chloro-2-methoxyphenyl)acetonitrile

• ChemBase ID: 250513
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N#CCc1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1CC#N)Cl
• InChI: InChI=1S/C9H8ClNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: YVPGMOIUQBMWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(5-chloro-2-methoxyphenyl)acetonitrile
• Synonyms: (5-chloro-2-methoxyphenyl)acetonitrile

Database IDs

• CAS Number: 7048-38-6
• MDL Number: MFCD07348599
• PubChem SID: 164306423
• PubChem CID: 7131175

CALCULATED PROPERTIES

• Acid pKa: 13.111423
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1153164
• LogD (pH = 7.4): 2.1153154
• Log P: 2.1153164
• Molar Refractivity: 47.6129 cm^3
• Polarizability: 18.239248 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%