1-bromo-2-chloro-1,1,2-trifluorooct-3-ene

• ChemBase ID: 94173
• Molecular Formular: C8H11BrClF3
• Molecular Mass: 279.5251496
• Monoisotopic Mass: 277.96847469
• SMILES: BrC(F)(F)C(/C=C/CCCC)(F)Cl
• Canonical SMILES: CCCC/C=C/C(C(Br)(F)F)(Cl)F
• InChI: InChI=1S/C8H11BrClF3/c1-2-3-4-5-6-7(10,11)8(9,12)13/h5-6H,2-4H2,1H3
• InChIKey: HBFAGZRUEZHODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-1,1,2-trifluorooct-3-ene
• IUPAC Traditional name: 1-bromo-2-chloro-1,1,2-trifluorooct-3-ene
• Synonyms: 1-Bromo-2-chloro-1,1,2-trifluorooct-3-ene 97%

Database IDs

• CAS Number: 30428-56-9
• MDL Number: MFCD00153679
• PubChem SID: 162080828
• PubChem CID: 5702813

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.069341
• LogD (pH = 7.4): 5.069341
• Log P: 5.069341
• Molar Refractivity: 53.2881 cm^3
• Polarizability: 19.538618 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 56-58°C/1mm

Safety Information

• Storage Warning: Irritant