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1-Chloro-3-Methyl-2-Nitrobenzene
CAS: 5367-26-0 | C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5367-26-0
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
1-Chloro-3-Methyl-2-Nitrobenzene
Benzene, 1-chloro-3-methyl-2-nitro-
Toluene, 3-chloro-2-nitro-
1-Chloro-3-methyl-2-nitrobenzene
2-Nitro-3-chlorotoluene
3-Chloro-2-nitrotoluene
2-Chloro-6-methyl-1-nitrobenzene
6-Methyl-2-chloro-1-nitrobenzene
Identifiers:
SMILES:
Cc1cccc(Cl)c1[N+](=O)[O-]
InChI:
InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
Key Properties
Boiling Point
107-108 °C @ Press: 9.5 Torr
CAS Common Chemistry
Melting Point
22-23 °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 |
| 171.583 g/mol | RDKit | |
| 171.008706112 g/mol | RDKit | |
| Boiling Point | 107-108 °C @ Press: 9.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(Cl)=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLDKNVUJLUGIBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22-23 °C | CAS Common Chemistry |
| Name | 1-Chloro-3-methyl-2-nitrobenzene | 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 | 42.84340000000001 | RDKit |
