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Molecule
2-Chloro-4-Nitrotoluene
CAS: 121-86-8 · C7H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-86-8
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
121-86-8
SMILES
Cc1ccc([N+](=O)[O-])cc1Cl
InChI Key
LLYXJBROWQDVMI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
Names and Synonyms
- 2-Chloro-4-Nitrotoluene Synonym
- Benzene, 2-chloro-1-methyl-4-nitro- Synonym
- Toluene, 2-chloro-4-nitro- Synonym
- 2-Chloro-1-methyl-4-nitrobenzene Synonym
- 2-Chloro-4-nitrotoluene Synonym
- 3-Chloro-4-methylnitrobenzene Synonym
- 2-Chloro-4-nitro-1-methylbenzene Synonym
- 1-Chloro-2-methyl-5-nitrobenzene Synonym
- 4-Nitro-2-chlorotoluene Synonym
- 2-Chloro-4-nitrophenylmethane Synonym
- NSC 60111 Synonym
- 3-Chloro-4-methyl-1-nitrobenzene Synonym
- 1-Methyl-2-chloro-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.583 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLYXJBROWQDVMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-nitrotoluene | 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 |
| 2.5566 | RDKit | |
| Molar Refractivity | 42.84340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.008706112 g/mol | RDKit |
| Boiling Point | 260 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 171.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO2.
