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2-Chloro-5-Nitrophenol
CAS: 619-10-3 | C6H4ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-10-3
Molecular Formula:
C6H4ClNO3
Molecular Mass:
173.56 g/mol
Names and Synonyms:
2-Chloro-5-Nitrophenol
Phenol, 2-chloro-5-nitro-
2-Chloro-5-nitrophenol
6-Chloro-3-nitrophenol
NSC 212119
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cl)c(O)c1
InChI:
InChI=1S/C6H4ClNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
Key Properties
Melting Point
119.5 °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 |
| 173.55499999999998 g/mol | RDKit | |
| 172.987970668 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=BUMGQSCPTLELLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.5 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-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 | 1.9537999999999995 | RDKit |
| Molar Refractivity | 39.771200000000015 | RDKit |
