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Molecule
2,3-Dichlorophenoxyacetic Acid
CAS: 2976-74-1 · C8H6Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2976-74-1
- Molecular Formula
- C8H6Cl2O3
- Molecular Mass
- 221.04 g/mol
Identifiers
CAS Registry Number
2976-74-1
SMILES
O=C(O)COc1cccc(Cl)c1Cl
InChI Key
RBJIGQRZLITQJG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(8(5)10)13-4-7(11)12/h1-3H,4H2,(H,11,12)
Names and Synonyms
- 2,3-Dichlorophenoxyacetic Acid Synonym
- Acetic acid, 2-(2,3-dichlorophenoxy)- Synonym
- Acetic acid, (2,3-dichlorophenoxy)- Synonym
- 2-(2,3-Dichlorophenoxy)acetic acid Synonym
- 2,3-Dichlorophenoxyacetic acid Synonym
- 2,3-D Synonym
- NSC 74462 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.04 g/mol | CAS Common Chemistry |
| 221.039 g/mol | RDKit | |
| 221.033 g/mol | chempirical lib | |
| 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 |
| 2.4568 | RDKit | |
| Molar Refractivity | 49.59280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 219.96939941199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 221.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O3.
