2-(4-chlorophenyl)-2-hydroxypropanoic acid

• ChemBase ID: 245410
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(C(=O)O)(c1ccc(cc1)Cl)(O)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)(O)C
• InChI: InChI=1S/C9H9ClO3/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,13H,1H3,(H,11,12)
• InChIKey: CUDDZZCNPJYPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-hydroxypropanoic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-hydroxypropanoic acid
• Synonyms: 2-(4-chlorophenyl)-2-hydroxypropanoic acid

Database IDs

• MDL Number: MFCD11052509
• PubChem SID: 164301320
• PubChem CID: 10013044

CALCULATED PROPERTIES

• Acid pKa: 3.2704854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27818033
• LogD (pH = 7.4): -1.4995407
• Log P: 1.9326462
• Molar Refractivity: 48.2219 cm^3
• Polarizability: 18.915482 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%