methyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate

• ChemBase ID: 99277
• Molecular Formular: C5H3Br2F5O2
• Molecular Mass: 349.876136
• Monoisotopic Mass: 347.84199444
• SMILES: O(C(=O)C(C(Br)(F)C(Br)(F)F)(F)F)C
• Canonical SMILES: COC(=O)C(C(C(Br)(F)F)(Br)F)(F)F
• InChI: InChI=1S/C5H3Br2F5O2/c1-14-2(13)3(8,9)4(6,10)5(7,11)12/h1H3
• InChIKey: WJHDKPUBABRPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
• IUPAC Traditional name: methyl 3,4-dibromo-2,2,3,4,4-pentafluorobutanoate
• Synonyms: Methyl 3,4-dibromopentafluorobutanoate; Methyl 3,4-dibromoperfluorobutanoate

Database IDs

• CAS Number: 124311-13-3
• PubChem SID: 162085559
• PubChem CID: 14533536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0350842
• LogD (pH = 7.4): 3.0350842
• Log P: 3.0350842
• Molar Refractivity: 43.1374 cm^3
• Polarizability: 17.121382 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant