methyl 3,3,3-trifluoropropanoate

• ChemBase ID: 12025
• Molecular Formular: C4H5F3O2
• Molecular Mass: 142.0765096
• Monoisotopic Mass: 142.02416406
• SMILES: C(=O)(CC(F)(F)F)OC
• Canonical SMILES: COC(=O)CC(F)(F)F
• InChI: InChI=1S/C4H5F3O2/c1-9-3(8)2-4(5,6)7/h2H2,1H3
• InChIKey: PMGBATZKLCISOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3,3-trifluoropropanoate
• IUPAC Traditional name: methyl 3,3,3-trifluoropropanoate
• Synonyms: Methyl 3,3,3-trifluoropropionate; Methyl 3,3,3-trifluoropropionate; Methyl 3,3,3-trifluoropropanoate

Database IDs

• CAS Number: 18830-44-9
• MDL Number: MFCD02262206
• PubChem SID: 160975332
• PubChem CID: 2782392

CALCULATED PROPERTIES

• Acid pKa: 18.14068
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9875113
• LogD (pH = 7.4): 0.9875113
• Log P: 0.9875113
• Molar Refractivity: 22.9722 cm^3
• Polarizability: 8.732273 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-95.5°C; 95-96°C/760mm

Safety Information

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

Product Information

• Purity: 97%