methyl 2-(3-chlorophenyl)-2-hydroxyacetate

• ChemBase ID: 274935
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(=O)(C(c1cc(Cl)ccc1)O)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)Cl)O
• InChI: InChI=1S/C9H9ClO3/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8,11H,1H3
• InChIKey: CPEZVACFWJSZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chlorophenyl)-2-hydroxyacetate
• IUPAC Traditional name: methyl 2-(3-chlorophenyl)-2-hydroxyacetate
• Synonyms: methyl 2-(3-chlorophenyl)-2-hydroxyacetate

Database IDs

• MDL Number: MFCD16693824
• PubChem SID: 164330845
• PubChem CID: 14916085

CALCULATED PROPERTIES

• Acid pKa: 11.9095745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6457742
• LogD (pH = 7.4): 1.645761
• Log P: 1.6457744
• Molar Refractivity: 48.2777 cm^3
• Polarizability: 19.156342 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.768

Product Information

• Purity: 95%