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Molecule
Methyl 3,5-Dichloro-4-Hydroxybenzoate
CAS: 3337-59-5 · C8H6Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3337-59-5
- Molecular Formula
- C8H6Cl2O3
- Molecular Mass
- 221.04 g/mol
Identifiers
CAS Registry Number
3337-59-5
SMILES
COC(=O)c1cc(Cl)c(O)c(Cl)c1
InChI Key
UKMOOQFHBGTLAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
Names and Synonyms
- Methyl 3,5-Dichloro-4-Hydroxybenzoate Systematic Name
- Benzoic acid, 3,5-dichloro-4-hydroxy-, methyl ester Synonym
- Methyl 3,5-dichloro-4-hydroxybenzoate Synonym
- Methyl 4-hydroxy-3,5-dichlorobenzoate Synonym
- 3,5-Dichloro-4-hydroxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.04 g/mol | CAS Common Chemistry |
| 221.03900000000002 g/mol | RDKit | |
| 221.039 g/mol | RDKit | |
| 221.033 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC(Cl)=C(O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKMOOQFHBGTLAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Methyl 3,5-dichloro-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.4856000000000007 | RDKit |
| 2.4856 | RDKit | |
| Molar Refractivity | 49.46630000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 219.969399412 g/mol | RDKit |
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
180
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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 = 221.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O3.
