2-[3-(chloromethyl)phenyl]acetic acid

• ChemBase ID: 797761
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(C(=O)O)c1cc(ccc1)CCl
• Canonical SMILES: ClCc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C9H9ClO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: FDDHOTCMBWZKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chloromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(chloromethyl)phenyl]acetic acid
• Synonyms: (3-Chloromethyl-phenyl)-acetic acid

Database IDs

• CAS Number: 857165-45-8

CALCULATED PROPERTIES

• Acid pKa: 4.205515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88476855
• LogD (pH = 7.4): -0.8314604
• Log P: 2.1982362
• Molar Refractivity: 47.2325 cm^3
• Polarizability: 18.20449 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%