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Molecule
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
Identifiers
CAS Registry Number
7149-80-6
SMILES
Cc1cc([N+](=O)[O-])c(N)cc1Cl
InChI Key
BBWHBSDZHSQECL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,9H2,1H3
Names and Synonyms
- 5-Chloro-4-Methyl-2-Nitrobenzenamine Synonym
- Benzenamine, 5-chloro-4-methyl-2-nitro- Synonym
- 5-Chloro-4-methyl-2-nitrobenzenamine Synonym
- 5-Chloro-2-nitro-p-toluidine Synonym
- 5-Chloro-4-methyl-2-nitroaniline Synonym
- NSC 72334 Synonym
- 5-Chloro-4-methyl-1-amino-2-nitrobenzene Synonym
- 4-Amino-2-chloro-5-nitrotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.60 g/mol | CAS Common Chemistry |
| 186.598 g/mol | RDKit | |
| 186.595 g/mol | chempirical lib | |
| 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 |
| 64.32 Ų | chempirical lib | |
| LogP | 2.13882 | RDKit |
| 2.1388 | RDKit | |
| Molar Refractivity | 47.255800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 186.019605144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 186.60 g/mol. Edit any field — others recompute live.
Related
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