ethyl 2-bromo-4,4,4-trifluorobutanoate

• ChemBase ID: 24256
• Molecular Formular: C6H8BrF3O2
• Molecular Mass: 249.0257296
• Monoisotopic Mass: 247.96597616
• SMILES: C(=O)(C(CC(F)(F)F)Br)OCC
• Canonical SMILES: CCOC(=O)C(CC(F)(F)F)Br
• InChI: InChI=1S/C6H8BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h4H,2-3H2,1H3
• InChIKey: POVYUFTVLGOXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4,4,4-trifluorobutanoate
• IUPAC Traditional name: ethyl 2-bromo-4,4,4-trifluorobutanoate
• Synonyms: 2-Bromo-4,4,4-trifluorobutyric acid ethyl ester

Database IDs

• CAS Number: 367-33-9
• MDL Number: MFCD10687235
• PubChem SID: 160987563
• PubChem CID: 45594306

CALCULATED PROPERTIES

• Acid pKa: 16.860004
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1040657
• LogD (pH = 7.4): 2.1040657
• Log P: 2.1040657
• Molar Refractivity: 39.5453 cm^3
• Polarizability: 15.36708 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67°C/18 mmHg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%