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Molecule
4-Chloro-3-Nitrotoluene
CAS: 89-60-1 · C7H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-60-1
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
89-60-1
SMILES
Cc1ccc(Cl)c([N+](=O)[O-])c1
InChI Key
NWESJZZPAJGHRZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
Names and Synonyms
- 4-Chloro-3-Nitrotoluene Synonym
- Benzene, 1-chloro-4-methyl-2-nitro- Synonym
- Toluene, 4-chloro-3-nitro- Synonym
- 1-Chloro-4-methyl-2-nitrobenzene Synonym
- 4-Chloro-3-nitrotoluene Synonym
- 3-Nitro-4-chlorotoluene Synonym
- 2-Chloro-5-methylnitrobenzene Synonym
- 1-Chloro-2-nitro-4-methylbenzene Synonym
- 2-Chloro-5-methyl-1-nitrobenzene Synonym
- NSC 60721 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.58300000000003 g/mol | RDKit | |
| 171.583 g/mol | RDKit | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NWESJZZPAJGHRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
