bromo(4-cyano-3-fluorophenyl)zinc

• ChemBase ID: 99034
• Molecular Formular: C7H3BrFNZn
• Molecular Mass: 265.3878232
• Monoisotopic Mass: 262.87243132
• SMILES: [Zn](c1cc(c(cc1)C#N)F)Br
• Canonical SMILES: Br[Zn]c1ccc(c(c1)F)C#N
• InChI: InChI=1S/C7H3FN.BrH.Zn/c8-7-4-2-1-3-6(7)5-9;;/h1,3-4H;1H;/q;;+1/p-1
• InChIKey: XVZFAWQUFSROKX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(4-cyano-3-fluorophenyl)zinc
• IUPAC Traditional name: bromo(4-cyano-3-fluorophenyl)zinc
• Synonyms: 4-Cyano-3-fluorophenylzinc bromide 0.5M solution in THF

Database IDs

• CAS Number: 521093-90-3
• MDL Number: MFCD02260164
• PubChem SID: 162085335
• PubChem CID: 2778521

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1468
• LogD (pH = 7.4): 2.1468
• Log P: 2.1468
• Molar Refractivity: 40.1475 cm^3
• Polarizability: 18.241688 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable