2-bromo-1-iodo-4-methylbenzene

• ChemBase ID: 6940
• Molecular Formular: C7H6BrI
• Molecular Mass: 296.93101
• Monoisotopic Mass: 295.86976019
• SMILES: c1c(c(cc(c1)C)Br)I
• Canonical SMILES: Cc1ccc(c(c1)Br)I
• InChI: InChI=1S/C7H6BrI/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
• InChIKey: PLAKKSAFIZVHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-iodo-4-methylbenzene
• IUPAC Traditional name: 2-bromo-1-iodo-4-methylbenzene
• Synonyms: 3-Bromo-4-iodotoluene; 2-Bromo-1-iodo-4-methylbenzene

Database IDs

• CAS Number: 71838-16-9
• MDL Number: MFCD00079718
• PubChem SID: 160970247
• PubChem CID: 626634

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: 20.272655 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133°C/22mm; 133/22m°C
• Density: 2.08

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 99%