methyl 2-bromo-2,3,3,3-tetrafluoropropanoate

• ChemBase ID: 96804
• Molecular Formular: C4H3BrF4O2
• Molecular Mass: 238.9630328
• Monoisotopic Mass: 237.92525422
• SMILES: FC(F)(C(Br)(F)C(=O)OC)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)(Br)F
• InChI: InChI=1S/C4H3BrF4O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3
• InChIKey: NJEAPFHUCXWTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2,3,3,3-tetrafluoropropanoate
• IUPAC Traditional name: methyl 2-bromo-2,3,3,3-tetrafluoropropanoate
• Synonyms: Methyl 2-bromo-2,3,3,3-tetrafluoropropionate

Database IDs

• CAS Number: 378-67-6
• MDL Number: MFCD00205157
• PubChem SID: 162083450
• PubChem CID: 548112

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0272253
• LogD (pH = 7.4): 2.0272253
• Log P: 2.0272253
• Molar Refractivity: 30.8261 cm^3
• Polarizability: 12.079979 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106.0-106.5°C
• Density: 1.656
• Refractive Index: 1.3617

Safety Information

• Storage Warning: Irritant