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Molecule
2-(2-Chlorophenoxy)Propionic Acid
CAS: 25140-86-7 · C9H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25140-86-7
- Molecular Formula
- C9H9ClO3
- Molecular Mass
- 200.62 g/mol
Identifiers
CAS Registry Number
25140-86-7
SMILES
CC(Oc1ccccc1Cl)C(=O)O
InChI Key
ZGWNXHRVUJVMCP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
Names and Synonyms
- 2-(2-Chlorophenoxy)Propionic Acid Systematic Name
- Propanoic acid, 2-(2-chlorophenoxy)- Synonym
- Propionic acid, 2-(o-chlorophenoxy)- Synonym
- 2-(2-Chlorophenoxy)propanoic acid Synonym
- 2-(o-Chlorophenoxy)propionic acid Synonym
- 2-(2-Chlorophenoxy)propionic acid Synonym
- (±)-2-(2-Chlorophenoxy)propionic acid Synonym
- (RS)-2-(2-Chlorophenoxy)propionic acid Synonym
- (±)-2-(2-Chlorophenoxy)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.62 g/mol | CAS Common Chemistry |
| 200.62099999999995 g/mol | RDKit | |
| 200.621 g/mol | RDKit | |
| 200.618 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 200.024021828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 200.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO3.
