4-iodo-1-methoxy-2-methylbenzene

• ChemBase ID: 10556
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: c1c(cc(c(c1)OC)C)I
• Canonical SMILES: COc1ccc(cc1C)I
• InChI: InChI=1S/C8H9IO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3
• InChIKey: FKBRRGQXYZMUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methoxy-2-methylbenzene
• IUPAC Traditional name: 4-iodo-1-methoxy-2-methylbenzene
• Synonyms: 4-Iodo-2-methylanisole

Database IDs

• CAS Number: 75581-11-2
• MDL Number: MFCD03425972
• PubChem SID: 160973863
• PubChem CID: 3854867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2579405
• LogD (pH = 7.4): 3.2579405
• Log P: 3.2579405
• Molar Refractivity: 50.9249 cm^3
• Polarizability: 19.744354 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: 97%