1-bromo-4-iodo-2-methoxybenzene

• ChemBase ID: 92814
• Molecular Formular: C7H6BrIO
• Molecular Mass: 312.93041
• Monoisotopic Mass: 311.86467481
• SMILES: O(c1c(ccc(c1)I)Br)C
• Canonical SMILES: COc1cc(I)ccc1Br
• InChI: InChI=1S/C7H6BrIO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,1H3
• InChIKey: PIPWNWZBTWYPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-iodo-2-methoxybenzene
• IUPAC Traditional name: 1-bromo-4-iodo-2-methoxybenzene
• Synonyms: 1-Bromo-4-iodo-2-methoxybenzene; 2-Bromo-5-iodoanisole

Database IDs

• CAS Number: 755027-18-0
• MDL Number: MFCD07780651
• PubChem SID: 162079512
• PubChem CID: 12187202

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: 21.125368 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold