2-hydroxy-2-[2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 276554
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(c1c(C(C(=O)O)(O)C)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1C(F)(F)F)(O)C
• InChI: InChI=1S/C10H9F3O3/c1-9(16,8(14)15)6-4-2-3-5-7(6)10(11,12)13/h2-5,16H,1H3,(H,14,15)
• InChIKey: ALXYARRENNXGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-hydroxy-2-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-hydroxy-2-[2-(trifluoromethyl)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD14601973
• PubChem SID: 164332464
• PubChem CID: 54594235

CALCULATED PROPERTIES

• Acid pKa: 3.3329823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.054939326
• LogD (pH = 7.4): -1.212454
• Log P: 2.20645
• Molar Refractivity: 49.3908 cm^3
• Polarizability: 18.340544 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%