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Molecule
Phenoxyacetic Acid
CAS: 122-59-8 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-59-8
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
122-59-8
SMILES
O=C(O)COc1ccccc1
InChI Key
LCPDWSOZIOUXRV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Names and Synonyms
- Phenoxyacetic Acid Synonym
- Acetic acid, 2-phenoxy- Synonym
- Acetic acid, phenoxy- Synonym
- 2-Phenoxyacetic acid Synonym
- Glycolic acid phenyl ether Synonym
- Phenoxyacetic acid Synonym
- Phenoxyethanoic acid Synonym
- POA Synonym
- NSC 9810 Synonym
- 2-Phenyloxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenoxyacetic_acid | CAS Common Chemistry |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LCPDWSOZIOUXRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5 °C | CAS Common Chemistry |
| Name | Phenoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.1500000000000001 | RDKit |
| 1.15 | RDKit | |
| Molar Refractivity | 39.57280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.04734411599998 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 |
|---|
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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
