sodium 2-(2,4,5-trichlorophenoxy)acetate

• ChemBase ID: 241658
• Molecular Formular: C8H4Cl3NaO3
• Molecular Mass: 277.46433
• Monoisotopic Mass: 275.91237131
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)COc1cc(Cl)c(cc1Cl)Cl.[Na+]
• InChI: InChI=1S/C8H5Cl3O3.Na/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
• InChIKey: KXVMKVOQCMSZSZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2,4,5-trichlorophenoxy)acetate
• IUPAC Traditional name: sodium 2,4,5-trichlorophenoxyacetate
• Synonyms: sodium 2-(2,4,5-trichlorophenoxy)acetate

Database IDs

• MDL Number: MFCD01672778
• PubChem SID: 164297568
• PubChem CID: 23675787

CALCULATED PROPERTIES

• Acid pKa: 2.5614908
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26583555
• LogD (pH = 7.4): -0.4029709
• Log P: 3.105692
• Molar Refractivity: 63.8573 cm^3
• Polarizability: 21.017836 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%