2,4-dibromobenzonitrile

• ChemBase ID: 814671
• Molecular Formular: C7H3Br2N
• Molecular Mass: 260.91342
• Monoisotopic Mass: 258.8632231
• SMILES: c1(c(cc(cc1)Br)Br)C#N
• Canonical SMILES: N#Cc1ccc(cc1Br)Br
• InChI: InChI=1S/C7H3Br2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
• InChIKey: MIQRQLRZDQTHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromobenzonitrile
• IUPAC Traditional name: 2,4-dibromobenzonitrile
• Synonyms: 2,4-dibromobenzonitrile

Database IDs

• CAS Number: 78222-69-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3668473
• LogD (pH = 7.4): 3.3668473
• Log P: 3.3668473
• Molar Refractivity: 47.0252 cm^3
• Polarizability: 18.048134 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%