2-[2,4-dichloro(1,2,3,4,5,6-13C6)phenoxy]acetic acid

• ChemBase ID: 167118
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 226.99336903
• Monoisotopic Mass: 225.98952844
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13cH]1)OCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CO[13c]1[13cH][13cH][13c]([13cH][13c]1Cl)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)/i1+1,2+1,3+1,5+1,6+1,7+1
• InChIKey: OVSKIKFHRZPJSS-JTZKEMBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenoxy]acetic acid
• IUPAC Traditional name: 2,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenoxyacetic acid
• Synonyms: 2-(2,4-Dichlorophenoxy)acetic Acid-13C6; 2,4-D-13C6; Diclordon-13C6; Dicopur-13C6; Esterone-13C6; Fernimine-13C6; Foredex 75-13C6; Trinoxol-13C6; 2,4-Dichlorophenoxyacetic Acid-13C6

Database IDs

• PubChem SID: 162261251
• PubChem CID: 46781252

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: Chloroform; Dichloromethane
• Apperance: Crystalline Solid
• Melting Point: 138°C

DETAILS

Toronto Research Chemicals - D435682

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)