Benzene, 1-isocyanato-4-nitro-

• Formula: C₇H₄N₂O₃
• Molecular weight: 164.1183
• IUPAC Standard InChI: InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H Copy

  
• IUPAC Standard InChIKey: GFNKTLQTQSALEJ-UHFFFAOYSA-N Copy
• CAS Registry Number: 100-28-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  View 3d structure (requires JavaScript / HTML 5)
• Other names: Isocyanic acid, p-nitrophenyl ester; p-Nitrophenyl isocyanate; 4-Nitrophenyl isocyanate; 1-Isocyanato-4-nitrobenzene
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
• Options:
  • Switch to calorie-based units

Notes

Go To: Top

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.

© 2026 by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

Copyright for NIST Standard Reference Data is governed by the Standard Reference Data Act.