4-chloro-1-iodo-2-methoxybenzene

• ChemBase ID: 180104
• Molecular Formular: C7H6ClIO
• Molecular Mass: 268.47941
• Monoisotopic Mass: 267.91519049
• SMILES: COc1c(ccc(c1)Cl)I
• Canonical SMILES: COc1cc(Cl)ccc1I
• InChI: InChI=1S/C7H6ClIO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
• InChIKey: ONMMXQOCWXUHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-iodo-2-methoxybenzene
• IUPAC Traditional name: 4-chloro-1-iodo-2-methoxybenzene
• Synonyms: 5-Chloro-2-iodoanisole; 4-Chloro-1-iodo-2-methoxybenzene

Database IDs

• CAS Number: 755027-21-5
• PubChem SID: 164236014
• PubChem CID: 16079230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3485637
• LogD (pH = 7.4): 3.3485637
• Log P: 3.3485637
• Molar Refractivity: 50.6885 cm^3
• Polarizability: 20.00786 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%