1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)prop-1-ene

• ChemBase ID: 6638
• Molecular Formular: C4HBrF6
• Molecular Mass: 242.9451592
• Monoisotopic Mass: 241.91658135
• SMILES: C(=CBr)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: BrC=C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4HBrF6/c5-1-2(3(6,7)8)4(9,10)11/h1H
• InChIKey: YPKJLUMZCXWKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)prop-1-ene
• IUPAC Traditional name: 1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)prop-1-ene
• Synonyms: 1-Bromo-2-(trifluoromethyl)-3,3,3-trifluoroprop-1-ene 97%; 1-Bromo-2-(trifluoromethyl)-3,3,3-trifluoropropene

Database IDs

• CAS Number: 382-15-0; 328-15-0
• MDL Number: MFCD01862085
• PubChem SID: 160969945
• PubChem CID: 2773425

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9475648
• LogD (pH = 7.4): 2.9475648
• Log P: 2.9475648
• Molar Refractivity: 29.4159 cm^3
• Polarizability: 10.929692 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false