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Molecule
2,6-Dichlorobenzyl Alcohol
CAS: 15258-73-8 · C7H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15258-73-8
- Molecular Formula
- C7H6Cl2O
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
15258-73-8
SMILES
OCc1c(Cl)cccc1Cl
InChI Key
WKKHCCZLKYKUDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O/c8-6-2-1-3-7(9)5(6)4-10/h1-3,10H,4H2
Names and Synonyms
- 2,6-Dichlorobenzyl Alcohol Synonym
- Benzenemethanol, 2,6-dichloro- Synonym
- Benzyl alcohol, 2,6-dichloro- Synonym
- 2,6-Dichlorobenzenemethanol Synonym
- 2,6-Dichlorobenzyl alcohol Synonym
- (2,6-Dichlorophenyl)methanol Synonym
- NSC 215733 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.03 g/mol | CAS Common Chemistry |
| 177.024 g/mol | chempirical lib | |
| 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 |
| 2.4857 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 42.38480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 175.979570172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 177.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O.
