(2R)-3,3,3-trifluoro-2-hydroxypropanoic acid

• ChemBase ID: 99998
• Molecular Formular: C3H3F3O3
• Molecular Mass: 144.0493296
• Monoisotopic Mass: 144.00342862
• SMILES: FC(F)(F)[C@H](O)C(=O)O
• Canonical SMILES: O[C@@H](C(F)(F)F)C(=O)O
• InChI: InChI=1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m1/s1
• InChIKey: BVKGUTLIPHZYCX-PVQJCKRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
• IUPAC Traditional name: (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid
• Synonyms: (2S)-2-Hydroxy-3,3,3-trifluoropropanoic acid; 3,3,3-Trifluoro-L-lactic acid

Database IDs

• CAS Number: 125995-00-8
• MDL Number: MFCD04037238
• PubChem SID: 162086244
• PubChem CID: 2779069

CALCULATED PROPERTIES

• Acid pKa: 2.5113866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7527015
• LogD (pH = 7.4): -3.385317
• Log P: 0.12645876
• Molar Refractivity: 19.5413 cm^3
• Polarizability: 7.63838 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-76°C

Safety Information

• Storage Warning: Corrosive/Hygroscopic