methyl 3,3,3-trifluoro-2-hydroxypropanoate

• ChemBase ID: 7272
• Molecular Formular: C4H5F3O3
• Molecular Mass: 158.0759096
• Monoisotopic Mass: 158.01907868
• SMILES: O=C(OC)C(C(F)(F)F)O
• Canonical SMILES: COC(=O)C(C(F)(F)F)O
• InChI: InChI=1S/C4H5F3O3/c1-10-3(9)2(8)4(5,6)7/h2,8H,1H3
• InChIKey: ORNQCBRCAKLZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3,3-trifluoro-2-hydroxypropanoate
• IUPAC Traditional name: methyl 3,3,3-trifluoro-2-hydroxypropanoate
• Synonyms: Methyl 3,3,3-trifluoro-DL-lactate; Methyl 3,3,3-trifluoro-DL-lactate; Methyl 2-hydroxy-3,3,3-trifluoropropanoate 95%

Database IDs

• CAS Number: 93496-85-6
• MDL Number: MFCD02093316
• PubChem SID: 160970579
• PubChem CID: 2760118

CALCULATED PROPERTIES

• Acid pKa: 9.0822735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27223933
• LogD (pH = 7.4): 0.26342806
• Log P: 0.2723528
• Molar Refractivity: 24.3104 cm^3
• Polarizability: 9.504963 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-60°C
• Boiling Point: 60-64°C/20mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%