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Molecule
3-Nitrochlorobenzene
CAS: 121-73-3 · C6H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-73-3
- Molecular Formula
- C6H4ClNO2
- Molecular Mass
- 157.56 g/mol
Identifiers
CAS Registry Number
121-73-3
SMILES
O=[N+]([O-])c1cccc(Cl)c1
InChI Key
KMAQZIILEGKYQZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Names and Synonyms
- 3-Nitrochlorobenzene Synonym
- Benzene, 1-chloro-3-nitro- Synonym
- 1-Chloro-3-nitrobenzene Synonym
- 3-Nitrochlorobenzene Synonym
- 3-Chloronitrobenzene Synonym
- 3-Chloro-1-nitrobenzene Synonym
- m-Nitrochlorobenzene Synonym
- m-Chloronitrobenzene Synonym
- NSC 5502 Synonym
- 3-Nitrophenyl chloride Synonym
- 3-Nitro-1-chlorobenzene Synonym
- 1-Nitro-3-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.56 g/mol | CAS Common Chemistry |
| 157.55599999999998 g/mol | RDKit | |
| 157.556 g/mol | RDKit | |
| 157.553 g/mol | chempirical lib | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.534 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Nitrochlorobenzene | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=KMAQZIILEGKYQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 1-Chloro-3-nitrobenzene | CAS Common Chemistry |
| 3-Nitrochlorobenzene | CAS Common Chemistry | |
| Heavy Atom Count | 10 | 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 | 2.2482000000000006 | RDKit |
| 2.2482 | RDKit | |
| Molar Refractivity | 38.106400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.993056048 g/mol | RDKit |
| Boiling Point | 236 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 157.56 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO2.
