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Molecule
4-Nitrochlorobenzene
CAS: 100-00-5 · C6H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-00-5
- Molecular Formula
- C6H4ClNO2
- Molecular Mass
- 157.56 g/mol
Identifiers
CAS Registry Number
100-00-5
SMILES
O=[N+]([O-])c1ccc(Cl)cc1
InChI Key
CZGCEKJOLUNIFY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
Names and Synonyms
- 4-Nitrochlorobenzene Systematic Name
- Benzene, 1-chloro-4-nitro- Synonym
- 1-Chloro-4-nitrobenzene Synonym
- p-Chloronitrobenzene Synonym
- 4-Chloro-1-nitrobenzene Synonym
- p-Nitrochlorobenzene Synonym
- PNCB Synonym
- p-Nitrophenyl chloride Synonym
- 4-Chloronitrobenzene Synonym
- 4-Nitrochlorobenzene Synonym
- 4-Nitro-1-chlorobenzene Synonym
- 1-Nitro-4-chlorobenzene Synonym
- 4-Nitrophenyl chloride Synonym
- NSC 9792 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 | 1.52 g/cm³ | CAS Common Chemistry |
| 1.520 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Nitrochlorobenzene | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CZGCEKJOLUNIFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-nitrobenzene | CAS Common Chemistry |
| 4-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 | 2.2481999999999998 | 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 | 242 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 157.56 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO2.
