3-bromo-5-iodobenzonitrile

• ChemBase ID: 90926
• Molecular Formular: C7H3BrIN
• Molecular Mass: 307.91389
• Monoisotopic Mass: 306.8493591
• SMILES: N#Cc1cc(cc(c1)I)Br
• Canonical SMILES: N#Cc1cc(Br)cc(c1)I
• InChI: InChI=1S/C7H3BrIN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: LHQMIDOWAGGZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-iodobenzonitrile
• IUPAC Traditional name: 3-bromo-5-iodobenzonitrile
• Synonyms: 3-Bromo-5-iodobenzonitrile

Database IDs

• CAS Number: 289039-21-0
• PubChem SID: 162077630
• PubChem CID: 45073541

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.527039
• LogD (pH = 7.4): 3.527039
• Log P: 3.527039
• Molar Refractivity: 52.7649 cm^3
• Polarizability: 20.430164 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold