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4-Chloro-2-Nitrophenol
CAS: 89-64-5 | C6H4ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-64-5
Molecular Formula:
C6H4ClNO3
Molecular Mass:
173.56 g/mol
Names and Synonyms:
4-Chloro-2-Nitrophenol
Phenol, 4-chloro-2-nitro-
4-Chloro-2-nitrophenol
2-Nitro-4-chlorophenol
5-Chloro-2-hydroxynitrobenzene
p-Chloro-o-nitrophenol
NSC 520345
4-Chloro-6-nitrophenol
Identifiers:
SMILES:
O=[N+]([O-])c1cc(Cl)ccc1O
InChI:
InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
Key Properties
Melting Point
88.5 °C
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 | 173.56 g/mol | CAS Common Chemistry |
| 173.555 g/mol | RDKit | |
| 172.987970668 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=NWSIFTLPLKCTSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88.5 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 1.9537999999999998 | RDKit |
| Molar Refractivity | 39.771200000000015 | RDKit |
