1-bromo-3-iodo-2-methylbenzene

• ChemBase ID: 290175
• Molecular Formular: C7H6BrI
• Molecular Mass: 296.93101
• Monoisotopic Mass: 295.86976019
• SMILES: Cc1c(I)cccc1Br
• Canonical SMILES: Cc1c(Br)cccc1I
• InChI: InChI=1S/C7H6BrI/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
• InChIKey: DAHKMTOSYFBPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-iodo-2-methylbenzene
• IUPAC Traditional name: 1-bromo-3-iodo-2-methylbenzene
• Synonyms: 1-Bromo-3-iodo-2-methylbenzene

Database IDs

• CAS Number: 97456-81-0
• MDL Number: MFCD07780672
• PubChem SID: 180675706
• PubChem CID: 13417169

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: 20.268997 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%