Back to Search
Phenol, 6-Amino-2,4-Dichloro-3-Ethyl-, Hydrochloride (1:1)
CAS: 101819-99-2 | C8H10Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101819-99-2
Molecular Formula:
C8H10Cl3NO
Molecular Mass:
242.53 g/mol
Names and Synonyms:
Phenol, 6-Amino-2,4-Dichloro-3-Ethyl-, Hydrochloride (1:1)
Phenol, 6-amino-2,4-dichloro-3-ethyl-, hydrochloride
6-Amino-2,4-dichloro-3-ethylphenol hydrochloride
2-Amino-4,6-dichloro-5-ethylphenol hydrochloride
2,4-Dichloro-3-ethyl-6-aminophenol hydrochloride
Phenol, 6-amino-2,4-dichloro-3-ethyl-, hydrochloride (1:1)
Identifiers:
SMILES:
CCc1c(Cl)cc(N)c(O)c1Cl.Cl
InChI:
InChI=1S/C8H9Cl2NO.ClH/c1-2-4-5(9)3-6(11)8(12)7(4)10;/h3,12H,2,11H2,1H3;1H
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 | 242.53 g/mol | CAS Common Chemistry |
| 242.533 g/mol | RDKit | |
| 240.98279698 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC=1C=C(N)C(O)=C(Cl)C1CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl2NO.ClH/c1-2-4-5(9)3-6(11)8(12)7(4)10;/h3,12H,2,11H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XZZITYVICUAZNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 6-amino-2,4-dichloro-3-ethyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 3.2654000000000014 | RDKit |
| Molar Refractivity | 59.16520000000002 | RDKit |
