2-bromo-1,1,1,3-tetrafluorobut-2-ene

• ChemBase ID: 98569
• Molecular Formular: C4H3BrF4
• Molecular Mass: 206.9642328
• Monoisotopic Mass: 205.93542498
• SMILES: FC(/C(=C(/F)\C)/Br)(F)F
• Canonical SMILES: C/C(=C(\C(F)(F)F)/Br)/F
• InChI: InChI=1S/C4H3BrF4/c1-2(6)3(5)4(7,8)9/h1H3
• InChIKey: DKOFAKWMUSOSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,1,3-tetrafluorobut-2-ene
• IUPAC Traditional name: 2-bromo-1,1,1,3-tetrafluorobut-2-ene
• Synonyms: 2-Bromo-1,1,1,3-tetrafluorobut-2-ene 97%

Database IDs

• CAS Number: 933668-39-4
• PubChem SID: 162084973
• PubChem CID: 45075713

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1875362
• LogD (pH = 7.4): 2.1875362
• Log P: 2.1875362
• Molar Refractivity: 30.1483 cm^3
• Polarizability: 10.686337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC5803

E/Z mixture