1-isocyanato-4-methyl-2-nitrobenzene

• ChemBase ID: 35895
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [N+](=O)(c1c(N=C=O)ccc(c1)C)[O-]
• Canonical SMILES: O=C=Nc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
• InChIKey: RTXDHIPQKZLDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57910-98-2
• MDL Number: MFCD00014705
• PubChem SID: 160999202
• PubChem CID: 555695

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3362072
• LogD (pH = 7.4): 2.3362072
• Log P: 2.3362072
• Molar Refractivity: 47.4959 cm^3
• Polarizability: 16.355637 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false