1-iodo-2-(methoxymethyl)benzene

• ChemBase ID: 271475
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: c1(c(I)cccc1)COC
• Canonical SMILES: COCc1ccccc1I
• InChI: InChI=1S/C8H9IO/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
• InChIKey: UNLSSSIQXFBAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2-(methoxymethyl)benzene
• IUPAC Traditional name: 1-iodo-2-(methoxymethyl)benzene
• Synonyms: 1-iodo-2-(methoxymethyl)benzene

Database IDs

• MDL Number: MFCD14680983
• PubChem SID: 164327385
• PubChem CID: 13170336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.777967
• LogD (pH = 7.4): 2.777967
• Log P: 2.777967
• Molar Refractivity: 50.9876 cm^3
• Polarizability: 19.823658 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.763

Product Information

• Purity: 95%