1,4-dimethyl 2-iodobenzene-1,4-dicarboxylate

• ChemBase ID: 8511
• Molecular Formular: C10H9IO4
• Molecular Mass: 320.08053
• Monoisotopic Mass: 319.95455677
• SMILES: c1(c(cc(C(=O)OC)cc1)I)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)I)C(=O)OC
• InChI: InChI=1S/C10H9IO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
• InChIKey: GJVIVAYVYHUGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-iodobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-iodobenzene-1,4-dicarboxylate
• Synonyms: Dimethyl iodoterephthalate

Database IDs

• CAS Number: 165534-79-2
• MDL Number: MFCD00060640
• PubChem SID: 160971818
• PubChem CID: 637114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9091442
• LogD (pH = 7.4): 2.9091442
• Log P: 2.9091442
• Molar Refractivity: 63.4711 cm^3
• Polarizability: 24.53306 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%