4-isocyanato-1,2-dimethoxybenzene

• ChemBase ID: 35535
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=Nc1cc(c(cc1)OC)OC)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C9H9NO3/c1-12-8-4-3-7(10-6-11)5-9(8)13-2/h3-5H,1-2H3
• InChIKey: NYTBFFZQIRSGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-isocyanato-1,2-dimethoxybenzene
• Synonyms: 4-Isocyanato-1,2-dimethoxybenzene; 3,4-DIMETHOXYPHENYL ISOCYANATE

Database IDs

• CAS Number: 37527-66-5
• MDL Number: MFCD01863688
• PubChem SID: 160998842
• PubChem CID: 3517810

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: 17.707758 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%