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3-Ethoxybenzoic Acid
CAS: 621-51-2 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-51-2
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
3-Ethoxybenzoic Acid
Benzoic acid, 3-ethoxy-
Benzoic acid, m-ethoxy-
3-Ethoxybenzoic acid
m-Ethoxybenzoic acid
Identifiers:
SMILES:
CCOc1cccc(C(=O)O)c1
InChI:
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
Key Properties
Melting Point
137 °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 |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(OCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DTFQMPQJMDEWKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | 3-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 |
