1-bromo-2-iodo-4,5-dimethoxybenzene

• ChemBase ID: 15982
• Molecular Formular: C8H8BrIO2
• Molecular Mass: 342.95639
• Monoisotopic Mass: 341.8752395
• SMILES: c1(c(cc(c(c1)Br)I)OC)OC
• Canonical SMILES: COc1cc(I)c(cc1OC)Br
• InChI: InChI=1S/C8H8BrIO2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3
• InChIKey: SMPDNDHPWVUHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-iodo-4,5-dimethoxybenzene
• IUPAC Traditional name: 1-bromo-2-iodo-4,5-dimethoxybenzene
• Synonyms: 1-Bromo-2-iodo-4,5-dimethoxybenzene

Database IDs

• CAS Number: 89978-46-1
• MDL Number: MFCD00182405
• PubChem SID: 160979289
• PubChem CID: 3346404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3556004
• LogD (pH = 7.4): 3.3556004
• Log P: 3.3556004
• Molar Refractivity: 59.9697 cm^3
• Polarizability: 23.687214 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%