2-bromo-4-iodo-1-methylbenzene

• ChemBase ID: 294218
• Molecular Formular: C7H6BrI
• Molecular Mass: 296.93101
• Monoisotopic Mass: 295.86976019
• SMILES: Cc1c(Br)cc(I)cc1
• Canonical SMILES: Ic1ccc(c(c1)Br)C
• InChI: InChI=1S/C7H6BrI/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
• InChIKey: ANRAKTDEUFLKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-iodo-1-methylbenzene
• IUPAC Traditional name: 2-bromo-4-iodo-1-methylbenzene
• Synonyms: 2-Bromo-4-iodo-1-methylbenzene

Database IDs

• CAS Number: 26670-89-3
• MDL Number: MFCD07779014
• PubChem SID: 180679749
• PubChem CID: 21560038

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1843643
• LogD (pH = 7.4): 4.1843643
• Log P: 4.1843643
• Molar Refractivity: 52.0845 cm^3
• Polarizability: 20.267395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%