(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 293914
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: O=C(O)[C@H](c1ccc(Cl)cc1)O
• Canonical SMILES: O[C@@H](c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m0/s1
• InChIKey: BWSFWXSSALIZAU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (S)-(4-chlorophenyl)(hydroxy)acetic acid
• Synonyms: (S)-2-(4-Chlorophenyl)-2-hydroxyacetic acid

Database IDs

• CAS Number: 76496-63-4
• MDL Number: MFCD00798439
• PubChem SID: 180679445
• PubChem CID: 785083

CALCULATED PROPERTIES

• Acid pKa: 3.1539183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.82057804
• LogD (pH = 7.4): -1.9533223
• Log P: 1.4998803
• Molar Refractivity: 43.5086 cm^3
• Polarizability: 17.094133 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%