1-bromo-4-(2-chloroprop-2-en-1-yl)-2-fluorobenzene

• ChemBase ID: 96956
• Molecular Formular: C9H7BrClF
• Molecular Mass: 249.5072832
• Monoisotopic Mass: 247.94036812
• SMILES: Fc1c(ccc(c1)CC(=C)Cl)Br
• Canonical SMILES: ClC(=C)Cc1ccc(c(c1)F)Br
• InChI: InChI=1S/C9H7BrClF/c1-6(11)4-7-2-3-8(10)9(12)5-7/h2-3,5H,1,4H2
• InChIKey: RVQIWZCQFXBKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-chloroprop-2-en-1-yl)-2-fluorobenzene
• IUPAC Traditional name: 1-bromo-4-(2-chloroprop-2-en-1-yl)-2-fluorobenzene
• Synonyms: 3-(4-Bromo-3-fluorophenyl)-2-chloroprop-1-ene; 4-(2-Chloroallyl)-2-fluorobromobenzene

Database IDs

• MDL Number: MFCD09801084
• PubChem SID: 162083600
• PubChem CID: 24721763

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.064127
• LogD (pH = 7.4): 4.064127
• Log P: 4.064127
• Molar Refractivity: 53.0547 cm^3
• Polarizability: 20.03027 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true