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Molecule
4-Acetylphenoxyacetic Acid
CAS: 1878-81-5 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1878-81-5
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
1878-81-5
SMILES
CC(=O)c1ccc(OCC(=O)O)cc1
InChI Key
KMXZEXUYXUMHEQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Acetylphenoxyacetic Acid Systematic Name
- Acetic acid, 2-(4-acetylphenoxy)- Synonym
- Acetic acid, (p-acetylphenoxy)- Synonym
- Acetic acid, (4-acetylphenoxy)- Synonym
- 2-(4-Acetylphenoxy)acetic acid Synonym
- 4-Acetylphenoxyacetic acid Synonym
- p-Acetylphenoxyacetic acid Synonym
- NSC 9356 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 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 |
| 63.6 Ų | RDKit | |
| LogP | 1.3526 | RDKit |
| Molar Refractivity | 49.57730000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
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 |
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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 = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
