Back to Search
2-(2-Chlorophenoxy)Propionic Acid
CAS: 25140-86-7 | C9H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25140-86-7
Molecular Formula:
C9H9ClO3
Molecular Mass:
200.62 g/mol
Names and Synonyms:
2-(2-Chlorophenoxy)Propionic Acid
Propanoic acid, 2-(2-chlorophenoxy)-
Propionic acid, 2-(o-chlorophenoxy)-
2-(2-Chlorophenoxy)propanoic acid
2-(o-Chlorophenoxy)propionic acid
2-(2-Chlorophenoxy)propionic acid
(±)-2-(2-Chlorophenoxy)propionic acid
(RS)-2-(2-Chlorophenoxy)propionic acid
(±)-2-(2-Chlorophenoxy)propanoic acid
Identifiers:
SMILES:
CC(Oc1ccccc1Cl)C(=O)O
InChI:
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
Key Properties
Melting Point
114-115 °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 | 200.62 g/mol | CAS Common Chemistry |
| 200.62099999999995 g/mol | RDKit | |
| 200.024021828 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC=1C=CC=CC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZGWNXHRVUJVMCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | 2-(2-Chlorophenoxy)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1919 | RDKit |
| Molar Refractivity | 49.17780000000002 | RDKit |
