1-iodo-2,5-dimethoxy-4-methylbenzene

• ChemBase ID: 74028
• Molecular Formular: C9H11IO2
• Molecular Mass: 278.08691
• Monoisotopic Mass: 277.98037759
• SMILES: Ic1c(cc(c(c1)OC)C)OC
• Canonical SMILES: COc1cc(I)c(cc1C)OC
• InChI: InChI=1S/C9H11IO2/c1-6-4-9(12-3)7(10)5-8(6)11-2/h4-5H,1-3H3
• InChIKey: BNVXMDDALQKRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-2,5-dimethoxy-4-methylbenzene
• IUPAC Traditional name: 1-iodo-2,5-dimethoxy-4-methylbenzene
• Synonyms: 2,5-Dimethoxy-4-iodotoluene; 1-iodo-2,5-dimethoxy-4-methylbenzene

Database IDs

• CAS Number: 75056-76-7
• MDL Number: MFCD00092757
• PubChem SID: 162038947
• PubChem CID: 2728243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.100269
• LogD (pH = 7.4): 3.100269
• Log P: 3.100269
• Molar Refractivity: 57.3881 cm^3
• Polarizability: 22.318388 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%