2,4-D, salts and esters
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CAS Number 94-75-7
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Catalog Number io-2091
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Classification Acids
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Molecular Weight 221.0300
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SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O
| Size | QTY | Notes | |
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2,4-D is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. It has a role as a synthetic auxin, a defoliant, an agrochemical, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a dichlorobenzene. It is a conjugate acid of a (2,4-dichlorophenoxy)acetate.
| 1 | 2,4-dichlorophenoxyacetic acid |
| 2 | 2-(2,4-dichlorophenoxy)acetic acid |
| 3 | 2,4-D |
| 4 | (2,4-Dichlorophenoxy)acetic acid |
| 5 | Rhodia |
| Molecular Formula | C8H6Cl2O3 |
|---|---|
| Canonical SMILES | C1=CC(=C(C=C1Cl)Cl)OCC(=O)O |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)Cl)OCC(=O)O |
| Molecular Weight | 221.0300 |
| InChIKey | 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) |
| XLogP | 2.8000 |
| ExactMass | 219.9694 |
| MonoisotopicMass | 219.9694 |
| TPSA | 46.5000 |
| Complexity | 186.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 3 |
| RotatableBondCount | 3 |
| HeavyAtomCount | 13 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 51498 |
| PatentFamilyCount | 23541 |
| LiteratureCount | 23450 |
