2-bromo-1-iodo-4-methoxybenzene

• ChemBase ID: 52958
• Molecular Formular: C7H6BrIO
• Molecular Mass: 312.93041
• Monoisotopic Mass: 311.86467481
• SMILES: c1cc(c(cc1OC)Br)I
• Canonical SMILES: COc1ccc(c(c1)Br)I
• InChI: InChI=1S/C7H6BrIO/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3
• InChIKey: DIQUDEJWQWDXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-iodo-4-methoxybenzene
• IUPAC Traditional name: 2-bromo-1-iodo-4-methoxybenzene
• Synonyms: 2-Bromo-1-iodo-4-methoxybenzene

Database IDs

• CAS Number: 466639-53-2
• MDL Number: MFCD12547848
• PubChem SID: 162057721
• PubChem CID: 49757975

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: 21.12519 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%