1,3-dimethyl 5-isocyanatobenzene-1,3-dicarboxylate

• ChemBase ID: 150363
• Molecular Formular: C11H9NO5
• Molecular Mass: 235.19286
• Monoisotopic Mass: 235.04807239
• SMILES: COC(=O)c1cc(cc(c1)N=C=O)C(=O)OC
• Canonical SMILES: O=C=Nc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C11H9NO5/c1-16-10(14)7-3-8(11(15)17-2)5-9(4-7)12-6-13/h3-5H,1-2H3
• InChIKey: JHCYWIFFIHXGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-isocyanatobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-isocyanatobenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-isocyanatoisophthalate; 3,5-双(甲氧基羰基)异氰酸苯酯

Database IDs

• CAS Number: 46828-05-1
• MDL Number: MFCD00037073
• PubChem SID: 24871471; 162244524
• PubChem CID: 5189204

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: 21.608662 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: OCNC6H3(CO2CH3)2

DETAILS

Sigma Aldrich - 478199

Packaging
2 g in glass bottle