methyl 4,4,4-trifluorobutanoate

• ChemBase ID: 12021
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: C(=O)(CCC(F)(F)F)OC
• Canonical SMILES: COC(=O)CCC(F)(F)F
• InChI: InChI=1S/C5H7F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H2,1H3
• InChIKey: RVNWLMWNUJPCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,4-trifluorobutanoate
• IUPAC Traditional name: methyl 4,4,4-trifluorobutanoate
• Synonyms: Methyl 4,4,4-trifluorobutyrate; Methyl 4,4,4-trifluorobutyrate 97%

Database IDs

• CAS Number: 2365-82-4
• MDL Number: MFCD04038323
• PubChem SID: 160975328
• PubChem CID: 2782390

CALCULATED PROPERTIES

• Acid pKa: 19.205187
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2578144
• LogD (pH = 7.4): 1.2578144
• Log P: 1.2578144
• Molar Refractivity: 27.424 cm^3
• Polarizability: 10.453255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C
• Refractive Index: 1.345; 1.3450

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%