2-(2,4-dichlorophenoxy)acetic acid

• ChemBase ID: 25664
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(cc(ccc1OCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: OVSKIKFHRZPJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)acetic acid
• IUPAC Traditional name: rhodia; 2,4-dichlorophenoxyacetic acid
• Synonyms: 2,4-Dichlor-phenoxyessigsäure; 2,4-Dichlorophenoxyacetic acid; 2,4-D; hedonal; trinoxol; 2,4-Dichlorophenoxyacetic acid; 2,4-DICHLOROPHENOXYACETIC ACID PRACTICAL GRADE; 2,4-D; 2,4-DICHLORO PHENOXYACETIC ACID; 2-(2,4-Dichlorophenoxy)acetic Acid; Diclordon; Dicopur; Esterone; Fernimine; Foredex 75; (2,4-Dichlorophenoxy)acetic acid; 2,4-Dichlorophenoxyacetic acid; 2-(2,4-Dichlorophenoxy)acetic acid; 2,4-二氯苯氧乙酸; 2,4-二氯苯氧乙酸; 2,4-二氯苯氧基乙酸

Database IDs

• CAS Number: 94-75-7
• EC Number: 202-361-1
• MDL Number: MFCD00004300
• Beilstein Number: 1214242
• Merck Index: 142796
• PubChem SID: 24862290; 24872604; 24894078; 160988971; 24868891; 24894121
• PubChem CID: 1486
• CHEBI ID: 28854
• CHEMBL: 367623
• Chemspider ID: 1441
• KEGG ID: C03664
• Wikipedia Title: 2,4-Dichlorophenoxyacetic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.81042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13017285
• LogD (pH = 7.4): -0.99157256
• Log P: 2.5016472
• Molar Refractivity: 48.2154 cm^3
• Polarizability: 19.130342 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 900 mg/L in water; DMSO; Methanol
• Apperance: Off-White Solid; white to light yellow crystalline; white to yellow powder
• Melting Point: 135-140 °C; 136-140 °C(lit.); 136-140°C; 139 - 140.5 °C; 139-140.5°C; 139-142°C; 140.5°C
• Boiling Point: 160 deg. C at 0.4 mm Hg; 160°C (0.4 mm Hg); 160°C/0.4mm
• Density: .66 g/cm^3 (bulk density); 1.42
• Vapor Pressure: 0.4 mmHg ( 160 °C); ca. 1.1E-7 hPa

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: AG6825000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3077; 3345
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 22-37-41-43-52/53; R:22-36/37/38
• Safety Statements: 24/25-26-36/37/39-46-61; S:36/37
• EU Classification: T7
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H335-H412; H318-H302-H312-H317-H335-H402-H412
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P280-P262-P273-P301+P310-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥97.0% (T); ≥98%; 97%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard; PRACTICAL; purum
• Packaging: ampule of 1000 mg
• Suitability: plant cell culture tested
• Linear Formula: Cl2C6H3OCH2CO2H

DETAILS

MP Biomedicals - 02101553

Off-white to tan crystals.
CAUTION: POISONOUS!

Sigma Aldrich - D70724

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 31518

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

Sigma Aldrich - 45415

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

Toronto Research Chemicals - D435680

Herbicide. Used to increase latex output of old rubber trees.

REFERENCES

• Rowe, V.K., et al.: Am. J. Vet. Res., 15, 622 (1954)
• Way, J.M., et al.: Residue Rev., 26, 37 (1954)