1,1,1-trifluoropropan-2-yl acetate

• ChemBase ID: 98361
• Molecular Formular: C5H7F3O2
• Molecular Mass: 156.1030896
• Monoisotopic Mass: 156.03981412
• SMILES: O(C(=O)C)C(C)C(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)OC(=O)C
• InChI: InChI=1S/C5H7F3O2/c1-3(5(6,7)8)10-4(2)9/h3H,1-2H3
• InChIKey: MAYNRHVBTKYGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-yl acetate
• IUPAC Traditional name: 1,1,1-trifluoropropan-2-yl acetate
• Synonyms: 1,1,1-Trifluoroprop-2-yl acetate 97%

Database IDs

• CAS Number: 400-37-3
• MDL Number: MFCD00039263
• PubChem SID: 162084799
• PubChem CID: 3860633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2942196
• LogD (pH = 7.4): 1.2942196
• Log P: 1.2942196
• Molar Refractivity: 27.2817 cm^3
• Polarizability: 10.453935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85.6°C
• Flash Point: 8°C
• Density: 1.1823
• Refractive Index: 1.3314

Safety Information

• Storage Warning: Flammable