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

• ChemBase ID: 69752
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(C(O)c1c(cccc1)Cl)O
• Canonical SMILES: OC(=O)C(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)
• InChIKey: RWOLDZZTBNYTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-hydroxyacetic acid
• IUPAC Traditional name: (2-chlorophenyl)(hydroxy)acetic acid
• Synonyms: 2-Chloromandelic acid; 2-Chloromandelic acid; (+/-)-2-Chloro-alpha-hydroxyphenylacetic acid; 2-氯扁桃酸; 2-氯苯基乙醇酸

Database IDs

• CAS Number: 10421-85-9
• EC Number: 233-900-9
• MDL Number: MFCD00084962
• Beilstein Number: 2367070
• PubChem SID: 162035477; 24877735
• PubChem CID: 97720

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: 80-85°C; 90-93 °C(lit.); 90-93°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H4CH(OH)CO2H

DETAILS

Sigma Aldrich - 530182

Packaging
5 g in glass bottle