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

• ChemBase ID: 143225
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: c1ccc(c(c1)[C@H](C(=O)O)O)Cl
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1Cl)O
• InChI: InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1
• InChIKey: RWOLDZZTBNYTMS-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (R)-(2-chlorophenyl)(hydroxy)acetic acid
• Synonyms: (R)-2-Chloro-alpha-hydroxyphenylacetic acid; (2R)-2-(2-chlorophenyl)-2-hydroxyacetic acid; (R)-(-)-2-Chloromandelic acid; (R)-(2-Chloro-phenyl)-hydroxy-acetic acid; (R)-2-(2-Chlorophenyl)-2-hydroxyacetic acid; (R)-(-)-2-氯扁桃酸

Database IDs

• CAS Number: 52950-18-2
• EC Number: 000-000-0
• MDL Number: MFCD00798429
• Beilstein Number: 2693370
• PubChem SID: 24871584; 162237446
• PubChem CID: 2733641

CALCULATED PROPERTIES

• Acid pKa: 3.1525774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8218304
• LogD (pH = 7.4): -1.9535382
• Log P: 1.4998803
• Molar Refractivity: 43.5086 cm^3
• Polarizability: 17.101192 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 119-121 °C(lit.); 119-121°C
• Density: 1.48
• Optical Rotation: [α]23/D -126°, c = 3 in H2O
• Hydrophobicity(logP): 1.215

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 24-26-37/39; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318; H318-H317
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P305 + P351 + P338

Product Information

• Purity: ≥97.5% (HPLC); 95%; 98%; 99%; ChiPros 99+%, ee 99+%
• Grade: produced by BASF
• Optical Purity: enantiomeric excess: ≥98.5%
• Linear Formula: ClC6H4CH(OH)CO2H

DETAILS

Sigma Aldrich - 727067

Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

Sigma Aldrich - 478873

Packaging
500 mg in glass bottle