2-[2-(chloromethyl)phenyl]acetic acid

• ChemBase ID: 180060
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(Cc1c(cccc1)CCl)O
• Canonical SMILES: ClCc1ccccc1CC(=O)O
• InChI: InChI=1S/C9H9ClO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: RFYCQJHCAPCSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(chloromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(chloromethyl)phenyl]acetic acid
• Synonyms: 2-(Chloromethyl)phenylacetic acid

Database IDs

• CAS Number: 95335-46-9
• PubChem SID: 164235970
• PubChem CID: 9815441

CALCULATED PROPERTIES

• Acid pKa: 4.2053947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8846552
• LogD (pH = 7.4): -0.83154225
• Log P: 2.1982362
• Molar Refractivity: 47.2325 cm^3
• Polarizability: 18.204496 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true