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4-Isocyanato-1-Methyl-2-Nitrobenzene
CAS: 13471-69-7 | C8H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13471-69-7
Molecular Formula:
C8H6N2O3
Molecular Mass:
178.15 g/mol
Names and Synonyms:
4-Isocyanato-1-Methyl-2-Nitrobenzene
Benzene, 4-isocyanato-1-methyl-2-nitro-
Isocyanic acid, 3-nitro-p-tolyl ester
4-Isocyanato-1-methyl-2-nitrobenzene
4-Isocyanato-2-nitrotoluene
3-Nitro-4-methylphenyl isocyanate
4-Methyl-3-nitrophenyl isocyanate
2-Nitro-4-isocyanatotoluene
NSC 158456
Identifiers:
SMILES:
Cc1ccc(N=C=O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3
Key Properties
Boiling Point
100-102 °C @ Press: 0.2 Torr
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 | 178.15 g/mol | CAS Common Chemistry |
| 178.147 g/mol | RDKit | |
| 178.037842052 g/mol | RDKit | |
| Boiling Point | 100-102 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(C(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIORBBLUSMONPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isocyanato-1-methyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.8705200000000004 | RDKit |
| Molar Refractivity | 45.61490000000001 | RDKit |
