2-isocyanato-1,3-dimethoxybenzene

• ChemBase ID: 73597
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O(c1c(c(ccc1)OC)N=C=O)C
• Canonical SMILES: COc1cccc(c1N=C=O)OC
• InChI: InChI=1S/C9H9NO3/c1-12-7-4-3-5-8(13-2)9(7)10-6-11/h3-5H,1-2H3
• InChIKey: RZMPHPHMBXRRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-1,3-dimethoxybenzene
• IUPAC Traditional name: 2-isocyanato-1,3-dimethoxybenzene
• Synonyms: 1,3-Dimethoxy-2-isocyanatobenzene; 2-Isocyanatoresorcinol dimethyl ether; 2,6-Dimethoxyphenyl isocyanate, tech

Database IDs

• CAS Number: 50528-53-5
• MDL Number: MFCD00121242
• PubChem SID: 162038516
• PubChem CID: 2736199

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5674589
• LogD (pH = 7.4): 1.5674589
• Log P: 1.5674589
• Molar Refractivity: 48.0564 cm^3
• Polarizability: 17.711313 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43°C
• Boiling Point: 118°C/1.5mm

Safety Information

• Storage Warning: Harmful