1-ethoxy-4-isocyanato-2-methoxybenzene

• ChemBase ID: 254915
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=Nc1cc(c(cc1)OCC)OC)=O
• Canonical SMILES: CCOc1ccc(cc1OC)N=C=O
• InChI: InChI=1S/C10H11NO3/c1-3-14-9-5-4-8(11-7-12)6-10(9)13-2/h4-6H,3H2,1-2H3
• InChIKey: KEIPTCZQJWWAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-isocyanato-2-methoxybenzene
• IUPAC Traditional name: 1-ethoxy-4-isocyanato-2-methoxybenzene
• Synonyms: 1-ethoxy-4-isocyanato-2-methoxybenzene

Database IDs

• MDL Number: MFCD08444554
• PubChem SID: 164310825
• PubChem CID: 16228038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9242668
• LogD (pH = 7.4): 1.9242669
• Log P: 1.9242669
• Molar Refractivity: 52.805 cm^3
• Polarizability: 19.538733 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.102

Product Information

• Purity: 95%