methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

• ChemBase ID: 12012
• Molecular Formular: C5H3F7O2
• Molecular Mass: 228.0649424
• Monoisotopic Mass: 228.00212688
• SMILES: COC(=O)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5H3F7O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3
• InChIKey: CGMUKBZUGMXXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
• IUPAC Traditional name: methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
• Synonyms: Methyl heptafluoroisobutyrate; Methyl tetrafluoro-2-(trifluoromethyl)propionate 97%; methyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate

Database IDs

• CAS Number: 680-05-7
• MDL Number: MFCD00633403
• PubChem SID: 160975319
• PubChem CID: 2775518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1944988
• LogD (pH = 7.4): 2.1944988
• Log P: 2.1944988
• Molar Refractivity: 28.0331 cm^3
• Polarizability: 10.817666 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-77°C
• Flash Point: none°C
• Density: 1.49
• Hydrophobicity(logP): 4.111

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%