4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

• ChemBase ID: 9494
• Molecular Formular: C5H4F6O3
• Molecular Mass: 226.0738792
• Monoisotopic Mass: 226.00646331
• SMILES: O=C(CC(C(F)(F)F)(C(F)(F)F)O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)
• InChIKey: NOHJBOWARMTILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
• Synonyms: 4,4,4-TRIFLUORO-3-HYDROXY-3-(TRIFLUOROMETHYL)BUTYRIC ACID; 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid; 3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid; 3-Hydroxy-2H,2H-perfluoro-3-methylbutanoic acid; 3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid; 3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyric acid; 4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid; 4,4,4-三氟-3-羟基-3-(三氟甲基)丁酸

Database IDs

• CAS Number: 1547-36-0
• MDL Number: MFCD00040910
• Beilstein Number: 1911706
• PubChem SID: 160972801
• PubChem CID: 15244

CALCULATED PROPERTIES

• Log P: 1.0901473
• Molar Refractivity: 29.5053 cm^3
• Polarizability: 11.289455 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.7966888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5549656
• LogD (pH = 7.4): -2.5001552

PROPERTIES

Physical Property

• Melting Point: 84-85°C; 85-89°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• RTECS: ET4800000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302
• GHS Precautionary statements: P280-P305+P351+P338-P301+P330+P331-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05225743

MP Biomedicals Rare Chemical collection