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Molecule
2-(2-Chlorophenoxy)Ethanol
CAS: 15480-00-9 · C8H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15480-00-9
- Molecular Formula
- C8H9ClO2
- Molecular Mass
- 172.61 g/mol
Identifiers
CAS Registry Number
15480-00-9
SMILES
OCCOc1ccccc1Cl
InChI Key
FDQGMCQSIVZGHW-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2
Names and Synonyms
- 2-(2-Chlorophenoxy)Ethanol Synonym
- Ethanol, 2-(2-chlorophenoxy)- Synonym
- Ethanol, 2-(o-chlorophenoxy)- Synonym
- 2-(2-Chlorophenoxy)ethanol Synonym
- 2-(o-Chlorophenoxy)ethanol Synonym
- 2-Chlorophenoxyethanol Synonym
- β-(o-Chlorophenoxy)ethanol Synonym
- 2-(2-Chlorophenoxy)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.61 g/mol | CAS Common Chemistry |
| 172.61099999999996 g/mol | RDKit | |
| 172.611 g/mol | RDKit | |
| 172.608 g/mol | chempirical lib | |
| 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 |
| 1.7111 | RDKit | |
| Molar Refractivity | 44.03280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 172.029107208 g/mol | RDKit |
| Boiling Point | 159-161 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 172.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9ClO2.
