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Molecule
2,4-Dichlorophenoxyacetic Acid
CAS: 94-75-7 · C8H6Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-75-7
- Molecular Formula
- C8H6Cl2O3
- Molecular Mass
- 221.04 g/mol
Identifiers
CAS Registry Number
94-75-7
SMILES
O=C(O)COc1ccc(Cl)cc1Cl
InChI Key
OVSKIKFHRZPJSS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
Names and Synonyms
- 2,4-Dichlorophenoxyacetic Acid Synonym
- Acetic acid, 2-(2,4-dichlorophenoxy)- Synonym
- Acetic acid, (2,4-dichlorophenoxy)- Synonym
- 2-(2,4-Dichlorophenoxy)acetic acid Synonym
- 2,4-D Synonym
- 2,4-D Acid Synonym
- 2,4-Dichlorphenoxyacetic acid Synonym
- Hedonal (herbicide) Synonym
- Pielik Synonym
- Vidon 638 Synonym
- (2,4-Dichlorophenoxy)acetic acid Synonym
- Dichlorophenoxyacetic acid Synonym
- Foredex 75 Synonym
- Verton 2D Synonym
- B-Selektonon Synonym
- Dicopur Synonym
- Fernimine Synonym
- Netagrone Synonym
- Ipaner Synonym
- 2,4-PA Synonym
- Hedonal Synonym
- Diclordon Synonym
- 2,4-Dichlorophenoxyethanoic acid Synonym
- Mota Maskros Synonym
- SDMA Synonym
- Deherban Synonym
- Basalcoat Synonym
- Amoxone Synonym
- Aminopielik 50SL Synonym
- Monosan herbi Synonym
- Desormone Synonym
- Tiller S Synonym
- NSC 190751 Synonym
- NSC 2925 Synonym
- Esterone Synonym
- Isadiamineyeom Synonym
- Dezormon Synonym
- Huragan Synonym
- HM 2010 Synonym
- Unison Synonym
- Barrage HF Synonym
- Profiamina Synonym
- Invesamina 480SL 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 | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.42 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4-Dichlorophenoxyacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)COC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | (2,4-Dichlorophenoxy)acetic acid | CAS Common Chemistry |
| 2,4-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 |
| Boiling Point | 160 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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; density = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Cl2O3.
