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Molecule
2-[(2,6-Dichlorobenzyl)Oxy]Ethanol
CAS: 85309-91-7 · C9H10Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85309-91-7
- Molecular Formula
- C9H10Cl2O2
- Molecular Mass
- 221.08 g/mol
Identifiers
CAS Registry Number
85309-91-7
SMILES
OCCOCc1c(Cl)cccc1Cl
InChI Key
MCVIDUDFKDIJMZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10Cl2O2/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3,12H,4-6H2
Names and Synonyms
- 2-[(2,6-Dichlorobenzyl)Oxy]Ethanol Systematic Name
- Ethanol, 2-[(2,6-dichlorophenyl)methoxy]- Synonym
- 2-[(2,6-Dichlorophenyl)methoxy]ethanol Synonym
- 2-[(2,6-Dichlorobenzyl)oxy]ethanol Synonym
- 2-[(2,6-Dichlorophenyl)methoxy]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.08 g/mol | CAS Common Chemistry |
| 221.08300000000003 g/mol | RDKit | |
| 221.083 g/mol | RDKit | |
| 221.077 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1COCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10Cl2O2/c10-8-2-1-3-9(11)7(8)6-13-5-4-12/h1-3,12H,4-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MCVIDUDFKDIJMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(2,6-Dichlorobenzyl)oxy]ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.502300000000001 | RDKit |
| 2.5023 | RDKit | |
| Molar Refractivity | 53.20380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 220.00578492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 221.08 g/mol. Edit any field — others recompute live.
