(1E)-1,2-dibromo-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 8699
• Molecular Formular: C3HBr2F3
• Molecular Mass: 253.8432496
• Monoisotopic Mass: 251.83970869
• SMILES: C(/C(=C\Br)/Br)(F)(F)F
• Canonical SMILES: Br/C=C(\C(F)(F)F)/Br
• InChI: InChI=1S/C3HBr2F3/c4-1-2(5)3(6,7)8/h1H/b2-1+
• InChIKey: DCJYYAUJHDDEAA-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1,2-dibromo-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: (1E)-1,2-dibromo-3,3,3-trifluoroprop-1-ene
• Synonyms: 1,2-Dibromo-3,3,3-trifluoropropene

Database IDs

• CAS Number: 431-22-1
• MDL Number: MFCD06800547
• PubChem SID: 160972006
• PubChem CID: 11658898

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7412474
• LogD (pH = 7.4): 2.7412474
• Log P: 2.7412474
• Molar Refractivity: 31.7356 cm^3
• Polarizability: 12.180946 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%