1-(3-bromoprop-1-en-2-yl)-2,4-difluorobenzene

• ChemBase ID: 162966
• Molecular Formular: C9H7BrF2
• Molecular Mass: 233.0526864
• Monoisotopic Mass: 231.96991866
• SMILES: c1c(ccc(c1F)C(=C)CBr)F
• Canonical SMILES: BrCC(=C)c1ccc(cc1F)F
• InChI: InChI=1S/C9H7BrF2/c1-6(5-10)8-3-2-7(11)4-9(8)12/h2-4H,1,5H2
• InChIKey: VEHMGPJUOWKYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromoprop-1-en-2-yl)-2,4-difluorobenzene
• IUPAC Traditional name: 1-(3-bromoprop-1-en-2-yl)-2,4-difluorobenzene
• Synonyms: 1-[1-(Bromomethyl)ethenyl]-2,4-difluoro-benzene

Database IDs

• CAS Number: 159276-58-1
• PubChem SID: 162257101
• PubChem CID: 11806557

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5540624
• LogD (pH = 7.4): 3.5540624
• Log P: 3.5540624
• Molar Refractivity: 48.2683 cm^3
• Polarizability: 17.91381 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid

DETAILS

Toronto Research Chemicals - B685370

Intermediate in the preparation of antifungal agents.