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Molecule
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
Identifiers
CAS Registry Number
940-31-8
SMILES
CC(Oc1ccccc1)C(=O)O
InChI Key
SXERGJJQSKIUIC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
Names and Synonyms
- Dl-2-Phenoxypropionic Acid Synonym
- Propanoic acid, 2-phenoxy- Synonym
- Propionic acid, 2-phenoxy- Synonym
- 2-Phenoxypropanoic acid Synonym
- 2-Phenoxypropionic acid Synonym
- α-Phenoxypropionic acid Synonym
- α-Methylphenoxyacetic acid Synonym
- (±)-2-Phenoxypropionic acid Synonym
- DL-2-Phenoxypropionic acid Synonym
- NSC 1866 Synonym
- NSC 404102 Synonym
- 2-PPA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17599999999996 g/mol | RDKit | |
| 166.176 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
