3-bromo-1,1,2-trifluorobuta-1,3-diene

• ChemBase ID: 94299
• Molecular Formular: C4H2BrF3
• Molecular Mass: 186.9578896
• Monoisotopic Mass: 185.92919672
• SMILES: BrC(=C)C(=C(F)F)F
• Canonical SMILES: FC(=C(C(=C)Br)F)F
• InChI: InChI=1S/C4H2BrF3/c1-2(5)3(6)4(7)8/h1H2
• InChIKey: IUVSTEPMNJNMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1,2-trifluorobuta-1,3-diene
• IUPAC Traditional name: 3-bromo-1,1,2-trifluorobuta-1,3-diene
• Synonyms: 3-Bromo-1,1,2-trifluoro-1,3-butadiene 97%

Database IDs

• MDL Number: MFCD00077468
• PubChem SID: 162080953
• PubChem CID: 2736406

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9900659
• LogD (pH = 7.4): 1.9900659
• Log P: 1.9900659
• Molar Refractivity: 39.086 cm^3
• Polarizability: 10.351801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable