(2S)-2-chloro-2-phenylacetic acid

• ChemBase ID: 237180
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)([C@H](c1ccccc1)Cl)O
• Canonical SMILES: Cl[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C8H7ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/t7-/m0/s1
• InChIKey: QKSGIGXOKHZCQZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-chloro-2-phenylacetic acid
• IUPAC Traditional name: (S)-chloro(phenyl)acetic acid
• Synonyms: (2S)-2-chloro-2-phenylacetic acid

Database IDs

• MDL Number: MFCD11975326
• PubChem SID: 164293090
• PubChem CID: 12241244

CALCULATED PROPERTIES

• Acid pKa: 3.7787871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5277413
• LogD (pH = 7.4): -1.0215684
• Log P: 2.2504275
• Molar Refractivity: 41.7548 cm^3
• Polarizability: 16.381369 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%