5-bromo-1,3-diethyl-2-iodobenzene

• ChemBase ID: 180074
• Molecular Formular: C10H12BrI
• Molecular Mass: 339.01075
• Monoisotopic Mass: 337.91671038
• SMILES: c1(cc(c(c(c1)CC)I)CC)Br
• Canonical SMILES: CCc1cc(Br)cc(c1I)CC
• InChI: InChI=1S/C10H12BrI/c1-3-7-5-9(11)6-8(4-2)10(7)12/h5-6H,3-4H2,1-2H3
• InChIKey: QNPKMLZHEDDJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-diethyl-2-iodobenzene
• IUPAC Traditional name: 5-bromo-1,3-diethyl-2-iodobenzene
• Synonyms: 1-Bromo-3,5-diethyl-4-iodobenzene

Database IDs

• CAS Number: 942475-12-9
• PubChem SID: 164235984
• PubChem CID: 44891101

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.586923
• LogD (pH = 7.4): 5.586923
• Log P: 5.586923
• Molar Refractivity: 66.3277 cm^3
• Polarizability: 25.559021 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false