5,5,5-trifluoropentanoic acid

• ChemBase ID: 12170
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: C(=O)(CCCC(F)(F)F)O
• Canonical SMILES: OC(=O)CCCC(F)(F)F
• InChI: InChI=1S/C5H7F3O2/c6-5(7,8)3-1-2-4(9)10/h1-3H2,(H,9,10)
• InChIKey: RUEXKRNFAABHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoropentanoic acid
• IUPAC Traditional name: 5,5,5-trifluoropentanoic acid
• Synonyms: 5,5,5-Trifluoropentanoic acid; 5,5,5-Trifluorovaleric acid; 5,5,5-Trifluoropentanoic acid 97%

Database IDs

• CAS Number: 407-62-5
• MDL Number: MFCD02262192
• PubChem SID: 160975477
• PubChem CID: 2782446

CALCULATED PROPERTIES

• Acid pKa: 3.699436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24286263
• LogD (pH = 7.4): -1.7492115
• Log P: 1.556489
• Molar Refractivity: 27.2559 cm^3
• Polarizability: 10.251803 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94.5-95°C; 94.8-95°C
• Density: 1.29; 1.293
• Refractive Index: 1.3632; 1.3652
• Hydrophobicity(logP): 0.802

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%