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Dl-2-Phenoxypropionic Acid
CAS: 940-31-8 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
940-31-8
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
Dl-2-Phenoxypropionic Acid
Propanoic acid, 2-phenoxy-
Propionic acid, 2-phenoxy-
2-Phenoxypropanoic acid
2-Phenoxypropionic acid
α-Phenoxypropionic acid
α-Methylphenoxyacetic acid
(±)-2-Phenoxypropionic acid
DL-2-Phenoxypropionic acid
NSC 1866
NSC 404102
2-PPA
Identifiers:
SMILES:
CC(Oc1ccccc1)C(=O)O
InChI:
InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
Key Properties
Melting Point
135 °C @ Solvent: Ethyl acetate
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 |
| 166.17599999999996 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SXERGJJQSKIUIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | DL-2-Phenoxypropionic 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 | 1.5385 | RDKit |
| Molar Refractivity | 44.16780000000002 | RDKit |
