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4-(Chloromethyl)-1-Methyl-2-Nitrobenzene
CAS: 84540-59-0 | C8H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84540-59-0
Molecular Formula:
C8H8ClNO2
Molecular Mass:
185.61 g/mol
Names and Synonyms:
4-(Chloromethyl)-1-Methyl-2-Nitrobenzene
Benzene, 4-(chloromethyl)-1-methyl-2-nitro-
p-Xylene, α4-chloro-2-nitro-
4-(Chloromethyl)-1-methyl-2-nitrobenzene
4-Methyl-3-nitrobenzyl chloride
4-Chloromethyl-1-methyl-2-nitro-benzene
Identifiers:
SMILES:
Cc1ccc(CCl)cc1[N+](=O)[O-]
InChI:
InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3
Key Properties
Melting Point
45 °C @ Solvent: Methanol
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 | 185.61 g/mol | CAS Common Chemistry |
| 185.024356176 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLTKEOYTIZIUKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 4-(Chloromethyl)-1-methyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.6420200000000014 | RDKit |
| Molar Refractivity | 47.39040000000001 | RDKit |
