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2,6-Dichloro-Α-Methylbenzenemethanol
CAS: 53066-19-6 | C8H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53066-19-6
Molecular Formula:
C8H8Cl2O
Molecular Mass:
191.06 g/mol
Names and Synonyms:
2,6-Dichloro-Α-Methylbenzenemethanol
Benzenemethanol, 2,6-dichloro-α-methyl-
Benzyl alcohol, 2,6-dichloro-α-methyl-
2,6-Dichloro-α-methylbenzenemethanol
2,6-Dichloro-α-methylbenzyl alcohol
1-(2,6-Dichlorophenyl)ethanol
1-(2,6-Dichlorophenyl)ethan-1-ol
Identifiers:
SMILES:
CC(O)c1c(Cl)cccc1Cl
InChI:
InChI=1S/C8H8Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3
Key Properties
Boiling Point
134-136 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
34-35 °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 | 191.06 g/mol | CAS Common Chemistry |
| 191.05700000000002 g/mol | RDKit | |
| 189.995220236 g/mol | RDKit | |
| Boiling Point | 134-136 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUSOJMQVQGKPNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-35 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-α-methylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.0467000000000004 | RDKit |
| Molar Refractivity | 47.095800000000025 | RDKit |
