1,4-diiodo-2,5-dimethoxybenzene

• ChemBase ID: 71027
• Molecular Formular: C8H8I2O2
• Molecular Mass: 389.95686
• Monoisotopic Mass: 389.8613755
• SMILES: c1(c(cc(c(c1)OC)I)OC)I
• Canonical SMILES: COc1cc(I)c(cc1I)OC
• InChI: InChI=1S/C8H8I2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
• InChIKey: GLVOXVCTGAISRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diiodo-2,5-dimethoxybenzene
• IUPAC Traditional name: 1,4-diiodo-2,5-dimethoxybenzene
• Synonyms: 1,4-Diiodo-2,5-dimethoxybenzene; 2,5-Diiodo-1,4-dimethoxybenzene

Database IDs

• CAS Number: 51560-21-5
• MDL Number: MFCD00461369
• PubChem SID: 162036733
• PubChem CID: 639173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5157921
• LogD (pH = 7.4): 3.5157921
• Log P: 3.5157921
• Molar Refractivity: 65.7094 cm^3
• Polarizability: 26.084068 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95.0; 95+%