1-isocyanato-2,3-dimethoxybenzene

• ChemBase ID: 117901
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=Nc1c(c(OC)ccc1)OC)=O
• Canonical SMILES: O=C=Nc1cccc(c1OC)OC
• InChI: InChI=1S/C9H9NO3/c1-12-8-5-3-4-7(10-6-11)9(8)13-2/h3-5H,1-2H3
• InChIKey: CAJBJSNTODHAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2,3-dimethoxybenzene
• IUPAC Traditional name: 1-isocyanato-2,3-dimethoxybenzene
• Synonyms: 1-isocyanato-2,3-dimethoxybenzene

Database IDs

• MDL Number: MFCD08444550
• PubChem SID: 162090823
• PubChem CID: 12654024

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: 17.710718 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.83
• Hydrophobicity(logP): -0.427

Product Information

• Purity: 95%; 95+%