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Molecule
3,5-Dichlorobenzyl Alcohol
CAS: 60211-57-6 · C7H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60211-57-6
- Molecular Formula
- C7H6Cl2O
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
60211-57-6
SMILES
OCc1cc(Cl)cc(Cl)c1
InChI Key
VSNNLLQKDRCKCB-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
Names and Synonyms
- 3,5-Dichlorobenzyl Alcohol Synonym
- Benzenemethanol, 3,5-dichloro- Synonym
- 3,5-Dichlorobenzenemethanol Synonym
- 3,5-Dichlorobenzyl alcohol Synonym
- (3,5-Dichlorophenyl)methanol 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 | ClC=1C=C(Cl)C=C(C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VSNNLLQKDRCKCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-82 °C | CAS Common Chemistry |
| Name | 3,5-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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 177.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O.
