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2,4-Dichloro-3-Ethyl-6-Nitrophenol
CAS: 99817-36-4 | C8H7Cl2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99817-36-4
Molecular Formula:
C8H7Cl2NO3
Molecular Mass:
236.05 g/mol
Names and Synonyms:
2,4-Dichloro-3-Ethyl-6-Nitrophenol
Phenol, 2,4-dichloro-3-ethyl-6-nitro-
2,4-Dichloro-3-ethyl-6-nitrophenol
2-Nitro-4,6-dichloro-5-ethylphenol
5-Ethyl-4,6-dichloro-2-nitrophenol
Identifiers:
SMILES:
CCc1c(Cl)cc([N+](=O)[O-])c(O)c1Cl
InChI:
InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3
Key Properties
Melting Point
44-47 °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 | 236.05 g/mol | CAS Common Chemistry |
| 236.05399999999997 g/mol | RDKit | |
| 234.980298444 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=C(C(Cl)=C1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl2NO3/c1-2-4-5(9)3-6(11(13)14)8(12)7(4)10/h3,12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTVCECQSAPGJBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-47 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-3-ethyl-6-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| LogP | 3.1696000000000013 | RDKit |
| Molar Refractivity | 54.15920000000002 | RDKit |
