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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
Names and Synonyms:
4-Nitrochlorobenzene
Benzene, 1-chloro-4-nitro-
1-Chloro-4-nitrobenzene
p-Chloronitrobenzene
4-Chloro-1-nitrobenzene
p-Nitrochlorobenzene
PNCB
p-Nitrophenyl chloride
4-Chloronitrobenzene
4-Nitrochlorobenzene
4-Nitro-1-chlorobenzene
1-Nitro-4-chlorobenzene
4-Nitrophenyl chloride
NSC 9792
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)cc1
InChI:
InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
Key Properties
Boiling Point
242 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
82-84 °C
CAS Common Chemistry
Density
1.52 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.56 g/mol | CAS Common Chemistry |
| 157.55599999999998 g/mol | RDKit | |
| 156.993056048 g/mol | RDKit | |
| 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 |
| Boiling Point | 242 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 38.106400000000015 | RDKit |
