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2-Amino-4-Chloro-6-Nitrophenol
CAS: 6358-08-3 | C6H5ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6358-08-3
Molecular Formula:
C6H5ClN2O3
Molecular Mass:
188.57 g/mol
Names and Synonyms:
2-Amino-4-Chloro-6-Nitrophenol
Phenol, 2-amino-4-chloro-6-nitro-
2-Amino-4-chloro-6-nitrophenol
Identifiers:
SMILES:
Nc1cc(Cl)cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C6H5ClN2O3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H,8H2
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 | 188.57 g/mol | CAS Common Chemistry |
| 187.9988697 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(Cl)C=C(N)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN2O3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MHAFRUMLQZZSIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4-chloro-6-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.39 Ų | RDKit |
| LogP | 1.5359999999999996 | RDKit |
| Molar Refractivity | 44.183600000000006 | RDKit |
