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

• ChemBase ID: 99490
• Molecular Formular: C4H3BrF4
• Molecular Mass: 206.9642328
• Monoisotopic Mass: 205.93542498
• SMILES: BrC/C(=C/C(F)(F)F)/F
• Canonical SMILES: BrC/C(=C/C(F)(F)F)/F
• InChI: InChI=1S/C4H3BrF4/c5-2-3(6)1-4(7,8)9/h1H,2H2
• InChIKey: TXJJRDSVRUTQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1,3-tetrafluorobut-2-ene
• IUPAC Traditional name: 4-bromo-1,1,1,3-tetrafluorobut-2-ene
• Synonyms: (Z)-4-Bromo-1,1,1,3-tetrafluorobut-2-ene

Database IDs

• CAS Number: 933600-89-6
• MDL Number: MFCD08460476
• PubChem SID: 162085755
• PubChem CID: 44717710

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2792423
• LogD (pH = 7.4): 2.2792423
• Log P: 2.2792423
• Molar Refractivity: 30.1923 cm^3
• Polarizability: 10.670384 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Senstive