2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene

• ChemBase ID: 6516
• Molecular Formular: C5H2BrF7
• Molecular Mass: 274.9622024
• Monoisotopic Mass: 273.9228096
• SMILES: C(=C)(C(C(F)(F)F)(C(F)(F)F)F)Br
• Canonical SMILES: BrC(=C)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5H2BrF7/c1-2(6)3(7,4(8,9)10)5(11,12)13/h1H2
• InChIKey: ZWRZDAJOBBXUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene
• IUPAC Traditional name: 2-bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene
• Synonyms: 2-Bromo-3,4,4,4-tetrafluoro-3-trifluoromethyl-1-butene; 2-Bromo-3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-ene 97%

Database IDs

• MDL Number: MFCD00153727
• PubChem SID: 160969823
• PubChem CID: 2736392

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.398964
• LogD (pH = 7.4): 3.398964
• Log P: 3.398964
• Molar Refractivity: 33.7261 cm^3
• Polarizability: 12.688287 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%