3,3,3-trifluoro-2-(hydroxymethyl)propanoic acid

• ChemBase ID: 9325
• Molecular Formular: C4H5F3O3
• Molecular Mass: 158.0759096
• Monoisotopic Mass: 158.01907868
• SMILES: O=C(C(CO)C(F)(F)F)O
• Canonical SMILES: OCC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C4H5F3O3/c5-4(6,7)2(1-8)3(9)10/h2,8H,1H2,(H,9,10)
• InChIKey: PKKMMANRRSONBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(hydroxymethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(hydroxymethyl)propanoic acid
• Synonyms: 2-(Trifluoromethyl)-3-hydroxypropionic acid; 2-(Hydroxymethyl)-3,3,3-trifluoropropanoic acid; 3-Hydroxy-2-(trifluoromethyl)propionic acid; 3-Hydroxy-2-(trifluoromethyl)propanoic acid

Database IDs

• CAS Number: 382-43-4
• MDL Number: MFCD00042314
• PubChem SID: 160972632
• PubChem CID: 2775126

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.1740108
• LogD (pH = 7.4): -3.3412533
• Log P: 0.10383235
• Molar Refractivity: 24.5523 cm^3
• Polarizability: 9.312373 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1993804
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Boiling Point: 96-97°C/2.5mm; 96-97°C/25mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 93%