2-iodo-1-methoxy-4-methylbenzene

• ChemBase ID: 8650
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: c1c(c(cc(c1)C)I)OC
• Canonical SMILES: COc1ccc(cc1I)C
• InChI: InChI=1S/C8H9IO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
• InChIKey: OASGOCIPNQWXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1-methoxy-4-methylbenzene
• IUPAC Traditional name: 2-iodo-1-methoxy-4-methylbenzene
• Synonyms: 3-Iodo-4-methoxytoluene; 2-Iodo-1-methoxy-4-methylbenzene

Database IDs

• CAS Number: 50597-88-1
• MDL Number: MFCD00060660
• PubChem SID: 160971957
• PubChem CID: 142726

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: 19.753817 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 86°C/1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 99%