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2-(2,4-Dichlorophenoxy)Ethanol
CAS: 120-67-2 | C8H8Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-67-2
Molecular Formula:
C8H8Cl2O2
Molecular Mass:
207.06 g/mol
Names and Synonyms:
2-(2,4-Dichlorophenoxy)Ethanol
Ethanol, 2-(2,4-dichlorophenoxy)-
2-(2,4-Dichlorophenoxy)ethanol
o,p-Dichlorophenoxyethanol
NSC 423
2-(2,4-Dichlorophenoxy)ethan-1-ol
Identifiers:
SMILES:
OCCOc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C8H8Cl2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4H2
Key Properties
Boiling Point
121-128 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
57-58 °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 | 207.06 g/mol | CAS Common Chemistry |
| 207.05599999999998 g/mol | RDKit | |
| 205.990134856 g/mol | RDKit | |
| Boiling Point | 121-128 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OCCO)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCCMNBRZMKANQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C | CAS Common Chemistry |
| Name | 2-(2,4-Dichlorophenoxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.3645000000000005 | RDKit |
| Molar Refractivity | 49.04280000000002 | RDKit |
