1-bromo-2-iodo-3-methoxybenzene

• ChemBase ID: 288519
• Molecular Formular: C7H6BrIO
• Molecular Mass: 312.93041
• Monoisotopic Mass: 311.86467481
• SMILES: COc1c(I)c(Br)ccc1
• Canonical SMILES: COc1cccc(c1I)Br
• InChI: InChI=1S/C7H6BrIO/c1-10-6-4-2-3-5(8)7(6)9/h2-4H,1H3
• InChIKey: HQIQCAXZVNDWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 450412-22-3
• MDL Number: MFCD18089327
• PubChem SID: 180674050
• PubChem CID: 10018436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5132716
• LogD (pH = 7.4): 3.5132716
• Log P: 3.5132716
• Molar Refractivity: 53.5065 cm^3
• Polarizability: 21.135374 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%