1-(bromodifluoromethyl)cyclohex-1-ene

• ChemBase ID: 8491
• Molecular Formular: C7H9BrF2
• Molecular Mass: 211.0471664
• Monoisotopic Mass: 209.98556873
• SMILES: C1CCCC=C1C(Br)(F)F
• Canonical SMILES: FC(C1=CCCCC1)(Br)F
• InChI: InChI=1S/C7H9BrF2/c8-7(9,10)6-4-2-1-3-5-6/h4H,1-3,5H2
• InChIKey: PJIZWHYAFYTIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromodifluoromethyl)cyclohex-1-ene
• IUPAC Traditional name: 1-(bromodifluoromethyl)cyclohex-1-ene
• Synonyms: 1-(Bromodifluoromethyl)cyclohexene; 1-(Bromodifluoromethyl)cyclohex-1-ene 96%

Database IDs

• CAS Number: 117711-60-1
• MDL Number: MFCD00153695
• PubChem SID: 160971798
• PubChem CID: 2736285

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.270338
• LogD (pH = 7.4): 3.270338
• Log P: 3.270338
• Molar Refractivity: 41.5804 cm^3
• Polarizability: 15.15996 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/60mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%