4-isocyanato-1-methyl-2-nitrobenzene

• ChemBase ID: 91014
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: N(=C=O)c1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: O=C=Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3
• InChIKey: OIORBBLUSMONPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-isocyanato-1-methyl-2-nitrobenzene
• Synonyms: 4-Methyl-3-nitrophenylisocyanate 95%

Database IDs

• CAS Number: 13471-69-7
• MDL Number: MFCD00014698
• PubChem SID: 162077718
• PubChem CID: 73137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.336207
• LogD (pH = 7.4): 2.3362072
• Log P: 2.3362072
• Molar Refractivity: 47.4959 cm^3
• Polarizability: 16.353313 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54°C
• Boiling Point: 113-118°C/3mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant