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Molecule
4-(Chloromethyl)-1-Methyl-2-Nitrobenzene
CAS: 84540-59-0 · C8H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84540-59-0
- Molecular Formula
- C8H8ClNO2
- Molecular Mass
- 185.61 g/mol
Identifiers
CAS Registry Number
84540-59-0
SMILES
Cc1ccc(CCl)cc1[N+](=O)[O-]
InChI Key
DLTKEOYTIZIUKD-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3
Names and Synonyms
- 4-(Chloromethyl)-1-Methyl-2-Nitrobenzene Systematic Name
- Benzene, 4-(chloromethyl)-1-methyl-2-nitro- Synonym
- p-Xylene, α4-chloro-2-nitro- Synonym
- 4-(Chloromethyl)-1-methyl-2-nitrobenzene Synonym
- 4-Methyl-3-nitrobenzyl chloride Synonym
- 4-Chloromethyl-1-methyl-2-nitro-benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.61 g/mol | CAS Common Chemistry |
| 185.607 g/mol | chempirical lib | |
| 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 |
| 2.642 | RDKit | |
| Molar Refractivity | 47.39040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 185.024356176 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 = 185.61 g/mol. Edit any field — others recompute live.
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