4,4,4-trifluoro-2-methylbutanoic acid

• ChemBase ID: 7398
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: O=C(C(CC(F)(F)F)C)O
• Canonical SMILES: CC(C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)
• InChIKey: OBUKEMPWKGDRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-2-methylbutanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-2-methylbutanoic acid
• Synonyms: 2-Methyl-4,4,4-trifluorobutyric acid; 2-Methyl-4,4,4-trifluorobutanoic acid 95%; 2-Methyl-4,4,4-trifluorobutyric acid; 2-甲基-4,4,4-三氟丁酸

Database IDs

• CAS Number: 99783-23-0
• EC Number: 000-000-0
• MDL Number: MFCD00190640
• Beilstein Number: 6917955
• PubChem SID: 160970705
• PubChem CID: 2775536

CALCULATED PROPERTIES

• Acid pKa: 3.6502092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19199193
• LogD (pH = 7.4): -1.6699456
• Log P: 1.6549066
• Molar Refractivity: 27.2294 cm^3
• Polarizability: 10.25181 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-175°C; 172-175°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• 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%; 95+%