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2,4,6-TRICHLOROPHENOXYACETIC ACID

CAS：575-89-3
MW:255.4825
MF：C8H5Cl3O3

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2,4,6-TRICHLOROPHENOXYACETIC ACID

1.2 Synonyms: (2,4,6-Trichlorophenoxy)acetic acid; (2,4,6-trichlorophenoxy)-aceticaci; 2-(2,4,6-Trichlorophenoxy)acetic acid; 2,4,6-T; 2,4,6-T STANDARD; 2,4,6-TRICHLOROPHENOXYACETIC ACID; Acetic acid, (2,4,6-trichlorophenoxy)-; Acetic acid, 2-(2,4,6-trichlorophenoxy)-; AKOS BBS-00007917; AURORA 21967; NSC 61993;

1.3 CAS No.: 575-89-3

1.4 CID: 11331

1.5 EINECS: 209-394-0

1.6 Molecular Formula: C8H5Cl3O3

1.7 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)

1.8 InChkey: KZDCLQBOHGBWOI-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl

1.10 Isomers Smiles: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl

2. Properties

2.1 Solubility: 247.8mg/L(25 ºC)

2.2 Appearance: solid

2.3 Chemical Properties: solid 2,4,6-TRICHLOROPHENOXYACETIC ACIDSupplier

2.4 pKa: 2.87±0.10(Predicted)

2.5 Water Solubility: 9.70e-04 M

2.6 Stability: Incompatible with bases, strong oxidizing agents.

3. Use and Manufacturing

3.1 Description: solid

4. Safety and Handling

4.1 Toxicity: IPR-MUS LD50 > 500 mg kg-1

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

575-89-3Total: 12 Synthesis Route

94-75-7 298 Suppliers

575-89-3 16 Suppliers

122-59-8 174 Suppliers

575-89-3 16 Suppliers

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7. Precursor and Product

precursor:

14426-43-8

79-08-3

88-06-2

122-88-3

94-75-7

288611-50-7

614-61-9

64-19-7

122-59-8

3784-03-0

product:

51550-52-8

63333-26-6

40926-80-5

190588-40-0

122-59-8

8. Computed Properties

Molecular Weight：255.4825g/mol
Molecular Formula：C₈H₅Cl₃O₃
Compound Is Canonicalized：True
XLogP3-AA：253.930427
Monoisotopic Mass：253.930427
Complexity：200
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.5
Heavy Atom Count：：14
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAagkCIwDoAABgCIACDSCAICCAAgJUAAiABEC4gNJiOFMx6COCCkwBELqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==