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4-Acetylphenoxyacetic Acid
CAS: 1878-81-5 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1878-81-5
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
4-Acetylphenoxyacetic Acid
Acetic acid, 2-(4-acetylphenoxy)-
Acetic acid, (p-acetylphenoxy)-
Acetic acid, (4-acetylphenoxy)-
2-(4-Acetylphenoxy)acetic acid
4-Acetylphenoxyacetic acid
p-Acetylphenoxyacetic acid
NSC 9356
Identifiers:
SMILES:
CC(=O)c1ccc(OCC(=O)O)cc1
InChI:
InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
Key Properties
Melting Point
175-177 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(C=C1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KMXZEXUYXUMHEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | 4-Acetylphenoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.3526 | RDKit |
| Molar Refractivity | 49.57730000000002 | RDKit |
