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2,6-Dichlorobenzyl Alcohol
CAS: 15258-73-8 | C7H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15258-73-8
Molecular Formula:
C7H6Cl2O
Molecular Mass:
177.03 g/mol
Names and Synonyms:
2,6-Dichlorobenzyl Alcohol
Benzenemethanol, 2,6-dichloro-
Benzyl alcohol, 2,6-dichloro-
2,6-Dichlorobenzenemethanol
2,6-Dichlorobenzyl alcohol
(2,6-Dichlorophenyl)methanol
NSC 215733
Identifiers:
SMILES:
OCc1c(Cl)cccc1Cl
InChI:
InChI=1S/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
Key Properties
Melting Point
98 °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 | 177.03 g/mol | CAS Common Chemistry |
| 175.979570172 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WKKHCCZLKYKUDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4857000000000005 | RDKit |
| Molar Refractivity | 42.38480000000002 | RDKit |
