(2R)-2-(3-chlorophenyl)-2-hydroxyacetic acid

• ChemBase ID: 147844
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1cc(cc(c1)Cl)[C@H](C(=O)O)O
• Canonical SMILES: OC(=O)[C@@H](c1cccc(c1)Cl)O
• InChI: InChI=1S/C8H7ClO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1
• InChIKey: SAMVPMGKGGLIPF-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(3-chlorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (R)-(3-chlorophenyl)(hydroxy)acetic acid
• Synonyms: (R)-(-)-3-Chloromandelic acid; (R)-(-)-3-氯扁桃酸

Database IDs

• CAS Number: 61008-98-8
• MDL Number: MFCD04038807
• PubChem SID: 162242026; 24868182
• PubChem CID: 2733127

CALCULATED PROPERTIES

• Acid pKa: 3.1538985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8205967
• LogD (pH = 7.4): -1.9533256
• Log P: 1.4998803
• Molar Refractivity: 43.5086 cm^3
• Polarizability: 17.094997 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)
• Optical Rotation: [α]30/D -124°, c = 3 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: ClC6H4CH(OH)CO2H

DETAILS

Sigma Aldrich - 445444

Packaging
5, 25 g in glass bottle