2-bromo-5-iodobenzonitrile

• ChemBase ID: 52283
• Molecular Formular: C7H3BrIN
• Molecular Mass: 307.91389
• Monoisotopic Mass: 306.8493591
• SMILES: C(#N)c1c(ccc(c1)I)Br
• Canonical SMILES: N#Cc1cc(I)ccc1Br
• InChI: InChI=1S/C7H3BrIN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
• InChIKey: KXTNUMXYGMBTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-iodobenzonitrile
• IUPAC Traditional name: 2-bromo-5-iodobenzonitrile
• Synonyms: 2-Bromo-5-iodobenzonitrile

Database IDs

• CAS Number: 1252046-13-1
• MDL Number: MFCD09025663
• PubChem SID: 162057046
• PubChem CID: 45040712

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: 20.43369 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%