methyl 4-chloro-3-(cyanomethyl)benzoate

• ChemBase ID: 76945
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: O=C(c1cc(c(cc1)Cl)CC#N)OC
• Canonical SMILES: N#CCc1cc(ccc1Cl)C(=O)OC
• InChI: InChI=1S/C10H8ClNO2/c1-14-10(13)8-2-3-9(11)7(6-8)4-5-12/h2-3,6H,4H2,1H3
• InChIKey: BCVKNCFKAFOXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-(cyanomethyl)benzoate
• IUPAC Traditional name: methyl 4-chloro-3-(cyanomethyl)benzoate
• Synonyms: 2-Chloro-5-(methoxycarbonyl)phenylacetonitrile; Methyl 4-chloro-3-(cyanomethyl)benzoate

Database IDs

• CAS Number: 872091-83-3
• MDL Number: MFCD09263465
• PubChem SID: 162041844
• PubChem CID: 16394985

CALCULATED PROPERTIES

• Acid pKa: 11.970316
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2764645
• LogD (pH = 7.4): 2.276453
• Log P: 2.2764647
• Molar Refractivity: 53.175 cm^3
• Polarizability: 20.191368 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true