bromo(3-cyano-4-fluorophenyl)zinc

• ChemBase ID: 98431
• Molecular Formular: C7H3BrFNZn
• Molecular Mass: 265.3878232
• Monoisotopic Mass: 262.87243132
• SMILES: N#Cc1c(ccc(c1)[Zn]Br)F
• Canonical SMILES: Br[Zn]c1ccc(c(c1)C#N)F
• InChI: InChI=1S/C7H3FN.BrH.Zn/c8-7-4-2-1-3-6(7)5-9;;/h2-4H;1H;/q;;+1/p-1
• InChIKey: SHJQYZXENZYZKE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(3-cyano-4-fluorophenyl)zinc
• IUPAC Traditional name: bromo(3-cyano-4-fluorophenyl)zinc
• Synonyms: 3-Cyano-4-fluorophenylzinc bromide

Database IDs

• MDL Number: MFCD02260165
• PubChem SID: 162084863
• PubChem CID: 2778422

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: 18.240965 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable