2-(2,4,5-trichlorophenoxy)acetic acid

• ChemBase ID: 125215
• Molecular Formular: C8H5Cl3O3
• Molecular Mass: 255.4825
• Monoisotopic Mass: 253.93042706
• SMILES: Clc1cc(OCC(=O)O)c(Cl)cc1Cl
• Canonical SMILES: OC(=O)COc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: SMYMJHWAQXWPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trichlorophenoxy)acetic acid
• IUPAC Traditional name: fortex
• Synonyms: 2,4,5-T; 2,4,5-Trichlorophenoxyacetic acid; 2,4,5-T; Trioxone; 2,4,5-Trichlorophenoxyacetic acid; 2,4,5-Trichlorophenoxyacetic acid; 2-(2,4,5-Trichlorophenoxy)acetic acid; 2-(2,4,5-Trichlorophenoxy)acetic Acid; (2,4,5-Trichlorophenoxy)acetic Acid; Arbokan; BCF-Bushkiller; Forst U 46; Fortex; NSC 430; Trichlorophenoxyacetic acid; Trioxon; Verton 2T; 2,4,5-Trichlorophenoxyacetic acid solution; 2,4,5-T solution; 2,4,5-三氯苯氧基乙酸; 2,4,5-三氯苯氧基乙酸; 2,4,5-三氯苯氧基乙酸 溶液; 2,4,5-T 溶液

Database IDs

• CAS Number: 93-76-5
• EC Number: 202-273-3; 200-835-2
• MDL Number: MFCD00004301
• PubChem SID: 24870084; 24869217; 162219565; 24900316
• PubChem CID: 1480
• CHEBI ID: 27903
• CHEMBL: 194458
• Chemspider ID: 1435
• KEGG ID: C07100
• Unique Ingredient Identifier: 9Q963S4YMX
• Wikipedia Title: 2,4,5-Trichlorophenoxyacetic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.5614908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26583555
• LogD (pH = 7.4): -0.4029709
• Log P: 3.105692
• Molar Refractivity: 53.0202 cm^3
• Polarizability: 21.135532 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 238 mg/kg (30 °C) in water
• Apperance: off-white to yellow crystalline; Off-white to yellow crystalline solid
• Melting Point: 154-158 °C; 154-158 °C(lit.)
• Flash Point: 2 °C; 35.6 °F
• Density: 1.80 g/cm3, 20 °C

Safety Information

• RTECS: AJ8400000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1648; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36; 22-36/37/38-50/53
• Safety Statements: 16-36/37; 24-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H312-H319-H332; H302-H315-H319-H335-H410
• GHS Precautionary statements: P210-P280-P305 + P351 + P338; P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: ≥95%; 95+%
• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Suitability: plant cell culture tested
• Linear Formula: Cl3C6H2OCH2CO2H

DETAILS

Sigma Aldrich - T5785

包装
25 g in glass bottle
Biochem/physiol Actions
2,4,5-Trichlorophenoxyacetic acid (2,4,5-T) is a synthetic plant hormone (auxin) that promotes processes such as somatic embryogenesis and selective gene transcription. It is also a herbicide that defoliates broad-leafed plants. 2,4,5-T together with 2,4-D comprises the defoliant Agent Orange.

Sigma Aldrich - 46367

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45667

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T774155

It is suitable for plant cell culture tested. Post-emergence herbicide.

REFERENCES

• Smith, J., et al.: Science, 203, 1090 (1979)
• Salunkhe, C., et al.: Plant Cell Reports, 18, 670 (1979)
• Jheng, F., et al.: Plant Sci., 170, 1133 (1979)