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

• ChemBase ID: 288342
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: OC(C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)C(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)
• InChIKey: SAMVPMGKGGLIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16273-37-3
• EC Number: 240-376-5
• MDL Number: MFCD00829409
• PubChem SID: 180673873
• PubChem CID: 85981

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%