1,2-dibromo-3,3,3-trifluoroprop-1-ene

• ChemBase ID: 94768
• Molecular Formular: C3HBr2F3
• Molecular Mass: 253.8432496
• Monoisotopic Mass: 251.83970869
• SMILES: FC(F)(F)/C(=C/Br)/Br
• Canonical SMILES: Br/C=C(/C(F)(F)F)\Br
• InChI: InChI=1S/C3HBr2F3/c4-1-2(5)3(6,7)8/h1H
• InChIKey: DCJYYAUJHDDEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3,3,3-trifluoroprop-1-ene
• IUPAC Traditional name: 1,2-dibromo-3,3,3-trifluoroprop-1-ene
• Synonyms: 1,2-Dibromo-3,3,3-trifluoroprop-1-ene 98%

Database IDs

• CAS Number: 431-22-1
• MDL Number: MFCD00042236
• PubChem SID: 162081422
• PubChem CID: 5702847

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: 96°C

Safety Information

• Storage Warning: Irritant