tert-butyl 2,2,3,3,3-pentafluoropropanoate

• ChemBase ID: 11868
• Molecular Formular: C7H9F5O2
• Molecular Mass: 220.137176
• Monoisotopic Mass: 220.05227063
• SMILES: C(=O)(C(C(F)(F)F)(F)F)OC(C)(C)C
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C7H9F5O2/c1-5(2,3)14-4(13)6(8,9)7(10,11)12/h1-3H3
• InChIKey: PIXVHVXDRVVEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,2,3,3,3-pentafluoropropanoate
• IUPAC Traditional name: tert-butyl 2,2,3,3,3-pentafluoropropanoate
• Synonyms: tert-Butyl pentafluoropropionate; tert-Butyl pentafluoropropionate 98%

Database IDs

• CAS Number: 55258-28-1
• MDL Number: MFCD00464380
• PubChem SID: 160975175
• PubChem CID: 2773453

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8094792
• LogD (pH = 7.4): 2.8094792
• Log P: 2.8094792
• Molar Refractivity: 36.8966 cm^3
• Polarizability: 13.966751 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%