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5-Chloro-4-Methyl-2-Nitrobenzenamine
CAS: 7149-80-6 | C7H7ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7149-80-6
Molecular Formula:
C7H7ClN2O2
Molecular Mass:
186.60 g/mol
Names and Synonyms:
5-Chloro-4-Methyl-2-Nitrobenzenamine
Benzenamine, 5-chloro-4-methyl-2-nitro-
5-Chloro-4-methyl-2-nitrobenzenamine
5-Chloro-2-nitro-p-toluidine
5-Chloro-4-methyl-2-nitroaniline
NSC 72334
5-Chloro-4-methyl-1-amino-2-nitrobenzene
4-Amino-2-chloro-5-nitrotoluene
Identifiers:
SMILES:
Cc1cc([N+](=O)[O-])c(N)cc1Cl
InChI:
InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,9H2,1H3
Key Properties
Melting Point
167-168 °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 | 186.60 g/mol | CAS Common Chemistry |
| 186.598 g/mol | RDKit | |
| 186.019605144 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=C(Cl)C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBWHBSDZHSQECL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | 5-Chloro-4-methyl-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 2.13882 | RDKit |
| Molar Refractivity | 47.255800000000015 | RDKit |
