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1-Chloro-4-Isocyanato-2-Nitrobenzene
CAS: 40397-96-4 | C7H3ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40397-96-4
Molecular Formula:
C7H3ClN2O3
Molecular Mass:
198.56 g/mol
Names and Synonyms:
1-Chloro-4-Isocyanato-2-Nitrobenzene
Benzene, 1-chloro-4-isocyanato-2-nitro-
Isocyanic acid, 4-chloro-3-nitrophenyl ester
1-Chloro-4-isocyanato-2-nitrobenzene
4-Chloro-3-nitrophenyl isocyanate
3-Nitro-4-chlorophenyl isocyanate
Identifiers:
SMILES:
O=C=Nc1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H
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 | 198.56 g/mol | CAS Common Chemistry |
| 198.56499999999997 g/mol | RDKit | |
| 197.983219636 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(Cl)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZCPHLSPLEGBTCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-4-isocyanato-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 | 2.2155000000000005 | RDKit |
| Molar Refractivity | 45.8879 | RDKit |
