3-(4-chlorophenyl)-3-hydroxypropanoic acid

• ChemBase ID: 234913
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(C(=O)O)C(c1ccc(cc1)Cl)O
• Canonical SMILES: OC(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C9H9ClO3/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8,11H,5H2,(H,12,13)
• InChIKey: NRRQHJBZRHOVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-hydroxypropanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-hydroxypropanoic acid
• Synonyms: 3-(4-chlorophenyl)-3-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD16304917
• PubChem SID: 164290823
• PubChem CID: 11390037

CALCULATED PROPERTIES

• Acid pKa: 3.8215473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09668324
• LogD (pH = 7.4): -1.6676507
• Log P: 1.5847038
• Molar Refractivity: 48.1329 cm^3
• Polarizability: 18.917154 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%