4,4,4-trifluorobutanoic acid

• ChemBase ID: 8203
• Molecular Formular: C4H5F3O2
• Molecular Mass: 142.0765096
• Monoisotopic Mass: 142.02416406
• SMILES: C(=O)(CCC(F)(F)F)O
• Canonical SMILES: OC(=O)CCC(F)(F)F
• InChI: InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
• InChIKey: WTUCTMYLCMVYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 4,4,4-trifluorobutanoic acid
• Synonyms: 4,4,4-trifluorobutanoic acid; 4,4,4-Trifluorobutyric acid 97%; 4,4,4-Trifluorobutyric acid; 4,4,4-Trifluorobutyric acid; 4,4,4-三氟丁酸

Database IDs

• CAS Number: 406-93-9
• MDL Number: MFCD00077604
• PubChem SID: 160971510
• PubChem CID: 2777085

CALCULATED PROPERTIES

• Acid pKa: 3.4143677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9619082
• LogD (pH = 7.4): -2.2873187
• Log P: 1.1119204
• Molar Refractivity: 22.6549 cm^3
• Polarizability: 8.538204 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-32°C; 29-32°C; 30-31°C
• Boiling Point: 166-167°C; 166-167°C
• Flash Point: 96.1°C
• Refractive Index: 1.351
• Hydrophobicity(logP): 0.273

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT, 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: 95%; 97%; 97+%