HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,4,6-Trichlorophenoxyacetic acid
2-(2,4,6-Trichlorophenoxy)acetic acid · AURORA 21967 · 2,4,6-T STANDARD · AKOS BBS-00007917 · Bifeprunox Impurity 58 · Prochloraz metabolite 3 · 2,4,6-T in Acetonitrile · 2,4,6-TRICHLOROPHENOXYACETIC ACID
Identifiers & Physical Properties
| CAS No. | 575-89-3 |
|---|---|
| Molecular formula | C8H5Cl3O3 |
| Average molar mass | 255.5 g/mol |
| Monoisotopic mass | 253.930427 g/mol |
| SMILES | O=C(O)COc1c(Cl)cc(Cl)cc1Cl |
| InChIKey | KZDCLQBOHGBWOI-UHFFFAOYSA-N |
| PubChem CID | 11331 |
| ChEMBL | CHEMBL173077 |
| EC No. | 209-394-0 |
| DTXSID | DTXSID70206113 |
Chemical & Physical Properties
| XLogP | 3.6 |
|---|---|
| Topological polar surface area | 46.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 200 |
| Melting point | 185°C |
| Boiling point | 361.82°C (rough estimate) |
| Density | 1.6048 (rough estimate) |
| Refractive index | 1.4700 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform (Slightly), Methanol (Slightly)247.8mg/L(25 ºC) |
| pKa (acidity coefficient) | 2.87±0.10(Predicted) |
| Physical state | Solid |
| Color | White to Off-White |
| Stability | Incompatible with bases, strong oxidizing agents. |
| InChI | InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) |
| InChIKey | KZDCLQBOHGBWOI-UHFFFAOYSA-N |
| SMILES | C(O)(=O)COC1=C(Cl)C=C(Cl)C=C1Cl |
| CAS DataBase Reference | 575-89-3 |
| EWG's Food Scores | 1 |
| FDA UNII | A84A99QB9O |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H301+H311+H331 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501 |
| Risk statements (R) | 20/21/22-36/37/38-40 |
| Safety statements (S) | 22-36/37/39 |
| UN transport number | UN 2811 6.1/PG III |
| RTECS number | AJ8405000 |
| Customs code | 2918.99.4700 |
| Hazard class | 6.1 |
| Packing group | III |
Safety & Regulations
| GHS classification | WarningH302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Acetic acid, (2,4,6-trichlorophenoxy)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 4 (95%)Eye Irrit. 2 (97.5%) |
| RTECS number | AJ8405000 |
| UN transport number | UN 2811 6.1/PG III |
| Customs code | 2918.99.4700 |
| Risk statements (R) | 20/21/22-36/37/38-40 |
| Signal word | Danger |
| GHS pictogram | GHS06 |
| Safety statements (S) | 22-36/37/39 |
| Hazard class | 6.1 |
| Packing group | III |
| GHS hazard statements | H301+H311+H331 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501 |
Applications & Uses
Uses
(2,4,6-Trichlorophenoxy)acetic Acid is suitable for plant cell culture testing. Post-emergence herbicide.