1,4-dimethyl 2-isocyanatobenzene-1,4-dicarboxylate

• ChemBase ID: 35542
• Molecular Formular: C11H9NO5
• Molecular Mass: 235.19286
• Monoisotopic Mass: 235.04807239
• SMILES: c1(c(N=C=O)cc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: O=C=Nc1cc(ccc1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C11H9NO5/c1-16-10(14)7-3-4-8(11(15)17-2)9(5-7)12-6-13/h3-5H,1-2H3
• InChIKey: VLBOVVSWDHUHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-isocyanatobenzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-isocyanatobenzene-1,4-dicarboxylate
• Synonyms: Dimethyl 2-isocyanatoterephthalate

Database IDs

• MDL Number: MFCD10699354
• PubChem SID: 160998849
• PubChem CID: 25219824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8897554
• LogD (pH = 7.4): 1.8897554
• Log P: 1.8897554
• Molar Refractivity: 59.1806 cm^3
• Polarizability: 21.612324 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false