methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate

• ChemBase ID: 99278
• Molecular Formular: C5H3BrF6O2
• Molecular Mass: 288.9705392
• Monoisotopic Mass: 287.92206066
• SMILES: O(C(=O)C(F)(C(F)(C(Br)(F)F)F)F)C
• Canonical SMILES: COC(=O)C(C(C(Br)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3BrF6O2/c1-14-2(13)3(7,8)4(9,10)5(6,11)12/h1H3
• InChIKey: ZINPNCTWKSHAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate
• IUPAC Traditional name: methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate
• Synonyms: Methyl 4-bromo-2,2,3,3,4,4-hexafluorobutanoate; Methyl 4-bromo-2,2,3,3,4,4-hexafluorobutyrate; Methyl perfluoro-4-bromobutanoate

Database IDs

• CAS Number: 128160-31-6
• MDL Number: MFCD09763602
• PubChem SID: 162085560
• PubChem CID: 45075721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.813222
• LogD (pH = 7.4): 2.813222
• Log P: 2.813222
• Molar Refractivity: 35.4023 cm^3
• Polarizability: 13.967642 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Corrosive/Irritant/Light Sensitive