1-bromo-2-ethenyl-4-fluorobenzene

• ChemBase ID: 99547
• Molecular Formular: C8H6BrF
• Molecular Mass: 201.0356432
• Monoisotopic Mass: 199.96369041
• SMILES: Brc1c(cc(cc1)F)C=C
• Canonical SMILES: C=Cc1cc(F)ccc1Br
• InChI: InChI=1S/C8H6BrF/c1-2-6-5-7(10)3-4-8(6)9/h2-5H,1H2
• InChIKey: CGBWASPURDORDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-ethenyl-4-fluorobenzene
• IUPAC Traditional name: 1-bromo-2-ethenyl-4-fluorobenzene
• Synonyms: 1-Bromo-4-fluoro-2-vinylbenzene; 1-Bromo-2-ethenyl-4-fluorobenzene; 2-Bromo-5-fluorostyrene

Database IDs

• CAS Number: 828267-47-6
• MDL Number: MFCD09749661
• PubChem SID: 162085810
• PubChem CID: 11241089

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6214025
• LogD (pH = 7.4): 3.6214025
• Log P: 3.6214025
• Molar Refractivity: 43.5835 cm^3
• Polarizability: 16.346062 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Light Sensitive/Keep Cold/Store under Argon