structure of 4-Nitrophenyl isocyanate

4-Nitrophenyl isocyanate

CAS No.: 100-28-7
M. Wt: 164.118
M. Fa: C7H4N2O3
InChI Key: GFNKTLQTQSALEJ-UHFFFAOYSA-N
Appearance: Yellow fused solid

Names and Identifiers of 4-Nitrophenyl isocyanate

CAS Number

100-28-7

EC Number

202-836-3

MDL Number

MFCD00007306

IUPAC Name

1-isocyanato-4-nitrobenzene

InChI

InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H

InChIKey

GFNKTLQTQSALEJ-UHFFFAOYSA-N

Canonical SMILES

C1=CC(=CC=C1N=C=O)[N+](=O)[O-]

UNII

L4X2CUC34D

UNSPSC Code

12352100

Physical and chemical properties of 4-Nitrophenyl isocyanate

Boiling Point

270.4±0.0 °C at 760 mmHg

Density

1.3±0.1 g/cm3

Exact Mass

164.022186

Flash Point

121.2±22.6 °C

Index of Refraction

1.589

LogP

2.96

Melting Point

56-59 °C(lit.)

Molecular Formula

C7H4N2O3

Molecular Weight

164.118

PSA

75.25000

Storage condition

2-8°C

Vapour Pressure

0.0±0.5 mmHg at 25°C

Safety Information of 4-Nitrophenyl isocyanate

Pictograms

Signal Word

 Danger

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 4-Nitrophenyl isocyanate

4-Nitrophenyl isocyanate finds applications in various fields:

  • Organic Synthesis: It serves as an important intermediate for synthesizing pharmaceuticals and agrochemicals.
  • Analytical Chemistry: Used in derivatization reactions for analytical applications, particularly in chromatography.
  • Polymer Chemistry: Employed in the production of polyurethanes and other polymeric materials due to its reactive nature.

Interaction Studies of 4-Nitrophenyl isocyanate

Research into the interactions of 4-nitrophenyl isocyanate has revealed its potential for forming stable complexes with various nucleophiles. Studies have shown that it can interact with amino acids and proteins, leading to modifications that may affect their biological functions. Its ability to react with thiols and amines makes it a useful tool for probing biological systems and studying protein interactions.

Biological Activity of 4-Nitrophenyl isocyanate

The biological activity of 4-nitrophenyl isocyanate has been studied in various contexts. It exhibits toxicity, particularly as an irritant to skin and mucous membranes. Its acute toxicity is classified as harmful if swallowed, and it can cause skin irritation upon contact. Research indicates that compounds containing isocyanate groups can have significant effects on biological systems, including potential mutagenic properties.

Physical sample testing spectrum (NMR) of 4-Nitrophenyl isocyanate

Physical sample testing spectrum (NMR) of 4-Nitrophenyl isocyanate

Retrosynthesis analysis of 4-Nitrophenyl isocyanate

  • Route#1

    Cas:2131-61-5
    Cas:100-28-7

  • Route#2

    Cas:124-38-9
    Cas:14562-02-8
    Cas:100-28-7

  • Route#3

    Cas:100-01-6
    Cas:100-28-7