sodium 2-(2,4-dichlorophenoxy)acetate hydrate

• ChemBase ID: 153669
• Molecular Formular: C8H7Cl2NaO4
• Molecular Mass: 261.03455
• Monoisotopic Mass: 259.96190835
• SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C(=O)COc1ccc(cc1Cl)Cl.O.[Na+]
• InChI: InChI=1S/C8H6Cl2O3.Na.H2O/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;;/h1-3H,4H2,(H,11,12);;1H2/q;+1;/p-1
• InChIKey: LNSAEWXPCBLGDX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2,4-dichlorophenoxy)acetate hydrate
• IUPAC Traditional name: sodium 2,4-dichlorophenoxyacetate hydrate
• Synonyms: Sodium 2-(2,4-dichlorophenoxy)acetate hydrate; Sodium 2,4-dichlorophenoxyacetate monohydrate; 2,4-D sodium salt monohydrate; (2,4-Dichlorophenoxy)acetic acid sodium salt monohydrate; 2,4-D 钠盐 一水合物

Database IDs

• CAS Number: 2702-72-9; 7084-86-8
• MDL Number: MFCD01311802
• PubChem SID: 24894042; 162247808
• PubChem CID: 23670745

CALCULATED PROPERTIES

• Acid pKa: 2.81042
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13017285
• LogD (pH = 7.4): -0.99157256
• Log P: 2.5016472
• Molar Refractivity: 59.0525 cm^3
• Polarizability: 19.013548 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-43-51/53
• Safety Statements: 24/25-26-36/37/39-46-61
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%
• Suitability: plant cell culture tested
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C8H5Cl2NaO3 · H2O

DETAILS

Sigma Aldrich - D6679

Application
2,4-Dichlorophenoxyacetic acid (2,4-D) is a synthetic auxin (plant hormone) used in plant cell culture media such as Murashige and Skoog media. 2,4-D is also a widely used herbicide.