tert-butyl 2,2,2-trifluoroacetate

• ChemBase ID: 9485
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: O(C(=O)C(F)(F)F)C(C)(C)C
• Canonical SMILES: O=C(C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C6H9F3O2/c1-5(2,3)11-4(10)6(7,8)9/h1-3H3
• InChIKey: UQJLSMYQBOJUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: tert-butyl 2,2,2-trifluoroacetate
• Synonyms: t-Butyl trifluoroacetate; Trifluoroacetic acid tert-butyl ester; tert-Butyl 2,2,2-trifluoroethanoate; tert-Butyl trifluoroacetate 98%

Database IDs

• CAS Number: 400-52-2
• MDL Number: MFCD00780927
• PubChem SID: 160972792
• PubChem CID: 136244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1088367
• LogD (pH = 7.4): 2.1088367
• Log P: 2.1088367
• Molar Refractivity: 32.2286 cm^3
• Polarizability: 12.199558 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83°C
• Refractive Index: 1.332

Safety Information

• Storage Warning: Flammable
• TSCA Listed: false

Product Information

• Purity: 98%