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Molecule
Methyl 5-Chloro-2-Hydroxybenzoate
CAS: 4068-78-4 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4068-78-4
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
4068-78-4
SMILES
COC(=O)c1cc(Cl)ccc1O
InChI Key
KJWHRMZKJXOWFC-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
Names and Synonyms
- Methyl 5-Chloro-2-Hydroxybenzoate Common Name
- Benzoic acid, 5-chloro-2-hydroxy-, methyl ester Synonym
- Salicylic acid, 5-chloro-, methyl ester Synonym
- Methyl 5-chloro-2-hydroxybenzoate Synonym
- Methyl 5-chlorosalicylate Synonym
- 5-Chlorosalicylic acid methyl ester Synonym
- 5-Chloro-2-hydroxybenzoic acid methyl ester Synonym
- 2-Hydroxy-5-chlorobenzoic acid methyl ester Synonym
- NSC 85495 Synonym
- Methyl 2-hydroxy-5-chlorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.59400000000002 g/mol | RDKit | |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1=CC(Cl)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJWHRMZKJXOWFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | Methyl 5-chloro-2-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.8321999999999998 | RDKit |
| 1.8322 | RDKit | |
| Molar Refractivity | 44.45630000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.008371764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
