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2,3-Dichlorophenoxyacetic Acid
CAS: 2976-74-1 | C8H6Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2976-74-1
Molecular Formula:
C8H6Cl2O3
Molecular Mass:
221.04 g/mol
Names and Synonyms:
2,3-Dichlorophenoxyacetic Acid
Acetic acid, 2-(2,3-dichlorophenoxy)-
Acetic acid, (2,3-dichlorophenoxy)-
2-(2,3-Dichlorophenoxy)acetic acid
2,3-Dichlorophenoxyacetic acid
2,3-D
NSC 74462
Identifiers:
SMILES:
O=C(O)COc1cccc(Cl)c1Cl
InChI:
InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12)
Key Properties
Melting Point
173-175 °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 | 221.04 g/mol | CAS Common Chemistry |
| 221.039 g/mol | RDKit | |
| 219.96939941199997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC=1C=CC=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RBJIGQRZLITQJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-175 °C | CAS Common Chemistry |
| Name | 2,3-Dichlorophenoxyacetic 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 | 2.4568000000000003 | RDKit |
| Molar Refractivity | 49.59280000000002 | RDKit |
