2-bromo-5-iodo-1,3-dimethylbenzene

• ChemBase ID: 180513
• Molecular Formular: C8H8BrI
• Molecular Mass: 310.95759
• Monoisotopic Mass: 309.88541026
• SMILES: c1(c(cc(cc1C)I)C)Br
• Canonical SMILES: Ic1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C8H8BrI/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
• InChIKey: QFHHDLIXCIGLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-iodo-1,3-dimethylbenzene
• IUPAC Traditional name: 2-bromo-5-iodo-1,3-dimethylbenzene
• Synonyms: 2,6-Dimethyl-4-iodobromobenzene

Database IDs

• CAS Number: 689266-53-5
• PubChem SID: 164236423
• PubChem CID: 20748037

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.697786
• LogD (pH = 7.4): 4.697786
• Log P: 4.697786
• Molar Refractivity: 57.1257 cm^3
• Polarizability: 21.98178 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true