2-(4-chloro-3-methoxyphenyl)acetonitrile

• ChemBase ID: 294519
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: COc1c(Cl)ccc(CC#N)c1
• Canonical SMILES: N#CCc1ccc(c(c1)OC)Cl
• InChI: InChI=1S/C9H8ClNO/c1-12-9-6-7(4-5-11)2-3-8(9)10/h2-3,6H,4H2,1H3
• InChIKey: XOSGKJSNVLAMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-chloro-3-methoxyphenyl)acetonitrile
• Synonyms: 2-(4-Chloro-3-methoxyphenyl)acetonitrile

Database IDs

• CAS Number: 13726-21-1
• MDL Number: MFCD09907926
• PubChem SID: 180680050
• PubChem CID: 20460956

CALCULATED PROPERTIES

• Acid pKa: 13.734868
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1153164
• LogD (pH = 7.4): 2.1153162
• Log P: 2.1153164
• Molar Refractivity: 47.6129 cm^3
• Polarizability: 18.264496 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%