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Molecule
2,6-Dichloro-Α-Methylbenzenemethanol
CAS: 53066-19-6 · C8H8Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53066-19-6
- Molecular Formula
- C8H8Cl2O
- Molecular Mass
- 191.06 g/mol
Identifiers
CAS Registry Number
53066-19-6
SMILES
CC(O)c1c(Cl)cccc1Cl
InChI Key
VUSOJMQVQGKPNN-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3
Names and Synonyms
- 2,6-Dichloro-Α-Methylbenzenemethanol Synonym
- Benzenemethanol, 2,6-dichloro-α-methyl- Synonym
- Benzyl alcohol, 2,6-dichloro-α-methyl- Synonym
- 2,6-Dichloro-α-methylbenzenemethanol Synonym
- 2,6-Dichloro-α-methylbenzyl alcohol Synonym
- 1-(2,6-Dichlorophenyl)ethanol Synonym
- 1-(2,6-Dichlorophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.06 g/mol | CAS Common Chemistry |
| 191.05700000000002 g/mol | RDKit | |
| 191.057 g/mol | RDKit | |
| 191.051 g/mol | chempirical lib | |
| 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 |
| 3.0467 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 47.095800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.995220236 g/mol | RDKit |
| Boiling Point | 134-136 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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 = 191.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2O.
