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

• ChemBase ID: 9641
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: O=C(CC(C(F)(F)F)C)O
• Canonical SMILES: CC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C5H7F3O2/c1-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
• InChIKey: FFZMMBKGTNDVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-methylbutanoic acid
• Synonyms: 3-Trifluoromethylbutyric acid; 3-(Trifluoromethyl)butyric acid; 3-Methyl-4,4,4-trifluorobutanoic acid; 3-(Trifluoromethyl)butanoic acid 95%; 3-(TRIFLUOROMETHYL)BUTYRIC ACID; 3-(Trifluoromethyl)butyric acid; 3-(三氟甲基)丁酸

Database IDs

• CAS Number: 348-75-4
• MDL Number: MFCD00039533
• Beilstein Number: 1760574
• PubChem SID: 160972948
• PubChem CID: 136174

CALCULATED PROPERTIES

• Acid pKa: 3.6898847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3225067
• LogD (pH = 7.4): -1.8234482
• Log P: 1.4860722
• Molar Refractivity: 27.2781 cm^3
• Polarizability: 10.25188 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91°C/25mm; 90-91°C/25mm; 91°C/25mm
• Refractive Index: 1.359; 1.3590; 1.3600

Safety Information

• Storage Warning: Corrosive; STENCH, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• 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: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05224052

MP Biomedicals Rare Chemical collection