2-(4-fluorophenyl)-2-hydroxypropanoic acid

• ChemBase ID: 245072
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(C(=O)O)(c1ccc(cc1)F)(O)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)(O)C
• InChI: InChI=1S/C9H9FO3/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,13H,1H3,(H,11,12)
• InChIKey: ZZCVUIWOTANGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11052520
• PubChem SID: 164300982
• PubChem CID: 10419861

CALCULATED PROPERTIES

• Acid pKa: 3.264107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74555796
• LogD (pH = 7.4): -1.9621559
• Log P: 1.4713035
• Molar Refractivity: 43.6335 cm^3
• Polarizability: 16.752151 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.954

Product Information

• Purity: 95%