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2-Ethoxybenzoic Acid
CAS: 134-11-2 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134-11-2
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
2-Ethoxybenzoic Acid
Benzoic acid, 2-ethoxy-
Benzoic acid, o-ethoxy-
2-Ethoxybenzoic acid
o-Ethoxybenzoic acid
NSC 406710
Identifiers:
SMILES:
CCOc1ccccc1C(=O)O
InChI:
InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
Key Properties
Boiling Point
170 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
20.7 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17599999999996 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Ethoxybenzoic_acid | CAS Common Chemistry |
| Boiling Point | 170 °C @ Press: 0.1 Torr | 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 |
| Molar Refractivity | 44.57030000000002 | RDKit |
