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2-(2-Chlorophenoxy)Ethanol
CAS: 15480-00-9 | C8H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15480-00-9
Molecular Formula:
C8H9ClO2
Molecular Mass:
172.61 g/mol
Names and Synonyms:
2-(2-Chlorophenoxy)Ethanol
Ethanol, 2-(2-chlorophenoxy)-
Ethanol, 2-(o-chlorophenoxy)-
2-(2-Chlorophenoxy)ethanol
2-(o-Chlorophenoxy)ethanol
2-Chlorophenoxyethanol
β-(o-Chlorophenoxy)ethanol
2-(2-Chlorophenoxy)ethan-1-ol
Identifiers:
SMILES:
OCCOc1ccccc1Cl
InChI:
InChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2
Key Properties
Boiling Point
159-161 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
107-108 °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 | 172.61 g/mol | CAS Common Chemistry |
| 172.61099999999996 g/mol | RDKit | |
| 172.029107208 g/mol | RDKit | |
| Boiling Point | 159-161 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1OCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FDQGMCQSIVZGHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 2-(2-Chlorophenoxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.7110999999999998 | RDKit |
| Molar Refractivity | 44.03280000000002 | RDKit |
