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2-Chloro-4-Methyl-1-Nitrobenzene
CAS: 38939-88-7 | C7H6ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
38939-88-7
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
2-Chloro-4-Methyl-1-Nitrobenzene
Benzene, 2-chloro-4-methyl-1-nitro-
Toluene, 3-chloro-4-nitro-
2-Chloro-4-methyl-1-nitrobenzene
3-Chloro-4-nitrotoluene
5-Methyl-2-nitrochlorobenzene
1-Chloro-5-methyl-2-nitrobenzene
1-Methyl-3-chloro-4-nitrobenzene
2-Chloro-4-methylnitrobenzene
Identifiers:
SMILES:
Cc1ccc([N+](=O)[O-])c(Cl)c1
InChI:
InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
Key Properties
Boiling Point
108 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
24 °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 | 108 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KGSQRFPDZCBVBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-methyl-1-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 | 42.84340000000002 | RDKit |
