ethyl 2-bromo-2,3,3,3-tetrafluoropropanoate

• ChemBase ID: 9644
• Molecular Formular: C5H5BrF4O2
• Molecular Mass: 252.9896128
• Monoisotopic Mass: 251.94090428
• SMILES: O=C(C(C(F)(F)F)(F)Br)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(Br)F
• InChI: InChI=1S/C5H5BrF4O2/c1-2-12-3(11)4(6,7)5(8,9)10/h2H2,1H3
• InChIKey: UFRGKZCBWHOBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2,3,3,3-tetrafluoropropanoate
• IUPAC Traditional name: ethyl 2-bromo-2,3,3,3-tetrafluoropropanoate
• Synonyms: Ethyl 2-bromo-2,3,3,3-tetrafluoropropionate; Ethyl 2-bromo-2,3,3,3-tetrafluoropropanoate 97%

Database IDs

• CAS Number: 10186-73-9
• MDL Number: MFCD00153721
• PubChem SID: 160972951
• PubChem CID: 2737158

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3770092
• LogD (pH = 7.4): 2.3770092
• Log P: 2.3770092
• Molar Refractivity: 35.5747 cm^3
• Polarizability: 13.747477 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%