1-isocyanato-4-nitrobenzene

• ChemBase ID: 251285
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: [N+](=O)(c1ccc(N=C=O)cc1)[O-]
• Canonical SMILES: O=C=Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H
• InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-nitrobenzene
• IUPAC Traditional name: benzene, 1-isocyanato-4-nitro-
• Synonyms: 1-isocyanato-4-nitrobenzene

Database IDs

• CAS Number: 100-28-7
• MDL Number: MFCD00007306
• PubChem SID: 164307195
• PubChem CID: 66012

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8227856
• LogD (pH = 7.4): 1.8227856
• Log P: 1.8227856
• Molar Refractivity: 42.4547 cm^3
• Polarizability: 14.605738 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): -0.342

Product Information

• Purity: 95%