4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid

• ChemBase ID: 9319
• Molecular Formular: C5H7F3O3
• Molecular Mass: 172.1024896
• Monoisotopic Mass: 172.03472874
• SMILES: O=C(O)CC(C(F)(F)F)(O)C
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(O)C
• InChI: InChI=1S/C5H7F3O3/c1-4(11,2-3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)
• InChIKey: JCJGOWYCFRASTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
• Synonyms: 3-Hydroxy-3-(trifluoromethyl)butyric acid 97%; 3-(Trifluoromethyl)-3-hydroxybutyric acid; 3-Hydroxy-3-methyl-4,4,4-trifluorobutyric acid; 4,4,4-Trifluoro-3-hydroxy-3-methylbutyric acid; 4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid; 3-羟基-3-甲基-4,4,4-三氟丁酸

Database IDs

• CAS Number: 338-03-4
• MDL Number: MFCD00039531
• PubChem SID: 160972626
• PubChem CID: 136168

CALCULATED PROPERTIES

• Acid pKa: 3.606632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3971014
• LogD (pH = 7.4): -2.8488958
• Log P: 0.49185896
• Molar Refractivity: 28.8038 cm^3
• Polarizability: 11.018744 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C; 39-41°C; 39-41°C
• Boiling Point: 87-89°C/0.5mm; 87-90°C/0.5mm; 87-90°C/0.5mm
• Density: 1.3880
• Refractive Index: 1.3880
• Hydrophobicity(logP): 0.52

Safety Information

• Storage Warning: Corrosive; STENCH, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 98%