2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile

• ChemBase ID: 261993
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: c1(c(c(ccc1OC)CC#N)Cl)OC
• Canonical SMILES: N#CCc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C10H10ClNO2/c1-13-8-4-3-7(5-6-12)9(11)10(8)14-2/h3-4H,5H2,1-2H3
• InChIKey: OHKWPKQYDBARHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
• Synonyms: 2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile

Database IDs

• MDL Number: MFCD13516980
• PubChem SID: 164317903
• PubChem CID: 82037

CALCULATED PROPERTIES

• Acid pKa: 12.880234
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.957645
• LogD (pH = 7.4): 1.9576436
• Log P: 1.957645
• Molar Refractivity: 54.0761 cm^3
• Polarizability: 20.81582 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%