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2-(2,5-Dimethylphenoxy)Acetic Acid
CAS: 7356-41-4 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7356-41-4
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
2-(2,5-Dimethylphenoxy)Acetic Acid
Acetic acid, 2-(2,5-dimethylphenoxy)-
Acetic acid, (2,5-xylyloxy)-
Acetic acid, (2,5-dimethylphenoxy)-
2-(2,5-Dimethylphenoxy)acetic acid
(2,5-Dimethylphenoxy)acetic acid
NSC 48915
NSC 62096
Identifiers:
SMILES:
Cc1ccc(C)c(OCC(=O)O)c1
InChI:
InChI=1S/C10H12O3/c1-7-3-4-8(2)9(5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
Key Properties
Melting Point
195-197 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7-3-4-8(2)9(5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RSJMMLSDGNQOEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-197 °C | CAS Common Chemistry |
| Name | 2-(2,5-Dimethylphenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.76684 | RDKit |
| Molar Refractivity | 49.04680000000002 | RDKit |
