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Molecule
2-Ethoxybenzoic Acid
CAS: 134-11-2 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134-11-2
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
134-11-2
SMILES
CCOc1ccccc1C(=O)O
InChI Key
XDZMPRGFOOFSBL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
Names and Synonyms
- 2-Ethoxybenzoic Acid Synonym
- Benzoic acid, 2-ethoxy- Synonym
- Benzoic acid, o-ethoxy- Synonym
- 2-Ethoxybenzoic acid Synonym
- o-Ethoxybenzoic acid Synonym
- NSC 406710 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17599999999996 g/mol | RDKit | |
| 166.176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Ethoxybenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XDZMPRGFOOFSBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.7 °C | CAS Common Chemistry |
| Name | 2-Ethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.7834999999999999 | RDKit |
| 1.7835 | RDKit | |
| Molar Refractivity | 44.57030000000002 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 |
| Boiling Point | 170 °C @ 0.1 Torr | CAS Common Chemistry |
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.
