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Molecule
Ethyl 3-Hydroxybenzoate
CAS: 7781-98-8 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7781-98-8
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
7781-98-8
SMILES
CCOC(=O)c1cccc(O)c1
InChI Key
MWSMNBYIEBRXAL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
Names and Synonyms
- Ethyl 3-Hydroxybenzoate Synonym
- Benzoic acid, 3-hydroxy-, ethyl ester Synonym
- Benzoic acid, m-hydroxy-, ethyl ester Synonym
- Ethyl m-hydroxybenzoate Synonym
- m-Ethoxycarbonylphenol Synonym
- Ethyl 3-hydroxybenzoate Synonym
- 3-Hydroxybenzoic acid ethyl ester Synonym
- m-Hydroxybenzoic acid ethyl ester Synonym
- NSC 32427 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=CC=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWSMNBYIEBRXAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | Ethyl 3-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.5689 | RDKit |
| Molar Refractivity | 44.06330000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
