1-isocyanato-2-methoxy-4-nitrobenzene

• ChemBase ID: 27617
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: [N+](=O)(c1cc(c(N=C=O)cc1)OC)[O-]
• Canonical SMILES: O=C=Nc1ccc(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3
• InChIKey: VOTZJLLPYYCZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-2-methoxy-4-nitrobenzene
• IUPAC Traditional name: 1-isocyanato-2-methoxy-4-nitrobenzene
• Synonyms: 1-Isocyanato-2-methoxy-4-nitrobenzene

Database IDs

• CAS Number: 33484-67-2
• MDL Number: MFCD00037066
• PubChem SID: 160990924
• PubChem CID: 3492022

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6651144
• LogD (pH = 7.4): 1.6651144
• Log P: 1.6651144
• Molar Refractivity: 47.9137 cm^3
• Polarizability: 17.169346 Å^3
• Polar Surface Area: 81.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false