methyl 2-bromo-3,3,3-trifluoropropanoate

• ChemBase ID: 12009
• Molecular Formular: C4H4BrF3O2
• Molecular Mass: 220.9725696
• Monoisotopic Mass: 219.93467603
• SMILES: C(=O)(C(C(F)(F)F)Br)OC
• Canonical SMILES: COC(=O)C(C(F)(F)F)Br
• InChI: InChI=1S/C4H4BrF3O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3
• InChIKey: BFNLYVZMYOKODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3,3,3-trifluoropropanoate
• IUPAC Traditional name: methyl 2-bromo-3,3,3-trifluoropropanoate
• Synonyms: Methyl 2-bromo-3,3,3-trifluoropropionate; Methyl 2-bromo-3,3,3-trifluoropropionate; Methyl 2-bromo-3,3,3-trifluoropropanoate 97%; Methyl 2-broMo-3,3,3-trifluoropropanoate

Database IDs

• CAS Number: 113816-36-7
• MDL Number: MFCD04038319
• PubChem SID: 160975316
• PubChem CID: 2782385

CALCULATED PROPERTIES

• Acid pKa: 15.950551
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8124399
• LogD (pH = 7.4): 1.8124399
• Log P: 1.8124399
• Molar Refractivity: 30.3449 cm^3
• Polarizability: 11.967483 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126°C
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%; 98%