(2E)-1-bromo-1,1-difluorohept-2-ene

• ChemBase ID: 6473
• Molecular Formular: C7H11BrF2
• Molecular Mass: 213.0630464
• Monoisotopic Mass: 212.00121879
• SMILES: C(=C\CCCC)/C(F)(F)Br
• Canonical SMILES: CCCC/C=C/C(Br)(F)F
• InChI: InChI=1S/C7H11BrF2/c1-2-3-4-5-6-7(8,9)10/h5-6H,2-4H2,1H3/b6-5+
• InChIKey: LQSFBLRBYQAEKS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-bromo-1,1-difluorohept-2-ene; 1-bromo-1,1-difluorohept-2-ene
• IUPAC Traditional name: (2E)-1-bromo-1,1-difluorohept-2-ene; 1-bromo-1,1-difluorohept-2-ene
• Synonyms: 1-Bromo-1,1-difluoro-2-heptene (E/Z); E/Z 1-Bromo-1,1-difluorohept-2-ene 97%

Database IDs

• CAS Number: 262296-38-8
• MDL Number: MFCD00153694
• PubChem SID: 160969780
• PubChem CID: 5702819

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9352715
• LogD (pH = 7.4): 3.9352715
• Log P: 3.9352715
• Molar Refractivity: 43.7016 cm^3
• Polarizability: 15.829596 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-82°C/60mm; 78-87°C/60mm

Safety Information

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

Product Information

• Purity: 97%