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4-Chloro-3-Nitrotoluene
CAS: 89-60-1 | C7H6ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
89-60-1
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
4-Chloro-3-Nitrotoluene
Benzene, 1-chloro-4-methyl-2-nitro-
Toluene, 4-chloro-3-nitro-
1-Chloro-4-methyl-2-nitrobenzene
4-Chloro-3-nitrotoluene
3-Nitro-4-chlorotoluene
2-Chloro-5-methylnitrobenzene
1-Chloro-2-nitro-4-methylbenzene
2-Chloro-5-methyl-1-nitrobenzene
NSC 60721
Identifiers:
SMILES:
Cc1ccc(Cl)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Key Properties
Boiling Point
261 °C
CAS Common Chemistry
Melting Point
7 °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 | 171.58 g/mol | CAS Common Chemistry |
| 171.58300000000003 g/mol | RDKit | |
| 171.008706112 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWESJZZPAJGHRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-nitrotoluene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.5566200000000006 | RDKit |
| Molar Refractivity | 42.84340000000002 | RDKit |
