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Molecule
1-(Chloromethyl)-2-Methyl-3-Nitrobenzene
CAS: 60468-54-4 · C8H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60468-54-4
- Molecular Formula
- C8H8ClNO2
- Molecular Mass
- 185.61 g/mol
Identifiers
CAS Registry Number
60468-54-4
SMILES
Cc1c(CCl)cccc1[N+](=O)[O-]
InChI Key
XZNDXQGZPOZITR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
Names and Synonyms
- 1-(Chloromethyl)-2-Methyl-3-Nitrobenzene Synonym
- Benzene, 1-(chloromethyl)-2-methyl-3-nitro- Synonym
- 1-(Chloromethyl)-2-methyl-3-nitrobenzene Synonym
- α1-Chloro-3-nitro-o-xylene Synonym
- 2-Methyl-3-nitrobenzyl chloride Synonym
- 1-Chloromethyl-2-methyl-3-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.61 g/mol | CAS Common Chemistry |
| 185.60999999999999 g/mol | RDKit | |
| 185.607 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XZNDXQGZPOZITR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C | CAS Common Chemistry |
| Name | 1-(Chloromethyl)-2-methyl-3-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 | 47.390400000000014 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
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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