3,3,3-trifluoro-2-hydroxypropanoic acid

• ChemBase ID: 16255
• Molecular Formular: C3H3F3O3
• Molecular Mass: 144.0493296
• Monoisotopic Mass: 144.00342862
• SMILES: C(C(=O)O)(C(F)(F)F)O
• Canonical SMILES: OC(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)
• InChIKey: BVKGUTLIPHZYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-hydroxypropanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-hydroxypropanoic acid
• Synonyms: 3,3,3-Trifluoro-2-hydroxypropionic acid; 3,3,3-Trifluorolactic acid; Trifluorolactic acid; 2-Hydroxy-3,3,3-trifluoropropanoic acid; 2-Hydroxy-3,3,3-trifluoropropionic acid; 3,3,3-Trifluoro-DL-lactic acid 96%; 3,3,3-三氟乳酸

Database IDs

• CAS Number: 684-07-1
• MDL Number: MFCD00051802
• Beilstein Number: 1907003
• PubChem SID: 160979562
• PubChem CID: 244896

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: 66-70°C; 66-71°C; 66-71°C
• Boiling Point: 157°C/123mm; 157°C/123mm

Safety Information

• Storage Warning: Corrosive/Irritant/Hygroscopic/Store under Argon; Hygroscopic; HYGROSCOPIC, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%; 98%