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Molecule
2,4-Dichlorobenzyl Alcohol
CAS: 1777-82-8 · C7H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1777-82-8
- Molecular Formula
- C7H6Cl2O
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
1777-82-8
SMILES
OCc1ccc(Cl)cc1Cl
InChI Key
DBHODFSFBXJZNY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
Names and Synonyms
- 2,4-Dichlorobenzyl Alcohol Synonym
- Benzenemethanol, 2,4-dichloro- Synonym
- Benzyl alcohol, 2,4-dichloro- Synonym
- 2,4-Dichlorobenzenemethanol Synonym
- 2,4-Dichlorobenzyl alcohol Synonym
- Dybenal Synonym
- Myacide SP Synonym
- Rapidosept Synonym
- Myacide Synonym
- (2,4-Dichlorophenyl)methanol Synonym
- NSC 15635 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dichlorobenzyl_alcohol | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DBHODFSFBXJZNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59.5 °C | CAS Common Chemistry |
| Name | 2,4-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 |
| Boiling Point | 150 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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.
