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4-Nitrophenyl Isocyanate
CAS: 100-28-7 | C7H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-28-7
Molecular Formula:
C7H4N2O3
Molecular Mass:
164.12 g/mol
Names and Synonyms:
4-Nitrophenyl Isocyanate
Benzene, 1-isocyanato-4-nitro-
Isocyanic acid, p-nitrophenyl ester
1-Isocyanato-4-nitrobenzene
4-Nitrophenyl isocyanate
p-Nitrophenyl isocyanate
1-Nitro-4-isocyanatobenzene
NSC 9800
Identifiers:
SMILES:
O=C=Nc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H
Key Properties
Boiling Point
162-164 °C
CAS Common Chemistry
Melting Point
57 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.12 g/mol | CAS Common Chemistry |
| 164.11999999999998 g/mol | RDKit | |
| 164.022191988 g/mol | RDKit | |
| Boiling Point | 162-164 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GFNKTLQTQSALEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | 4-Nitrophenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.57 Ų | RDKit |
| LogP | 1.5620999999999998 | RDKit |
| Molar Refractivity | 40.87790000000001 | RDKit |
