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

• ChemBase ID: 178957
• Molecular Formular: C8H5Cl3O3
• Molecular Mass: 261.43842903
• Monoisotopic Mass: 259.95055609
• SMILES: [13c]1([13c]([13cH][13c]([13c]([13cH]1)OCC(=O)O)Cl)Cl)Cl
• Canonical SMILES: OC(=O)CO[13c]1[13cH][13c](Cl)[13c]([13cH][13c]1Cl)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)/i1+1,2+1,4+1,5+1,6+1,7+1
• InChIKey: SMYMJHWAQXWPDB-ZRDHQLPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4,5-trichloro(1,2,3,4,5,6-^1^3C₆)phenoxy]acetic acid
• IUPAC Traditional name: 2,4,5-trichloro(1,2,3,4,5,6-^1^3C₆)phenoxyacetic acid
• Synonyms: 2-(2,4,5-Trichlorophenoxy)acetic Acid-13C6; (2,4,5-Trichlorophenoxy)acetic Acid-13C6; 2,4,5-T-13C6; Arbokan-13C6; BCF-Bushkiller-13C6; Forst U 46-13C6; Fortex-13C6; NSC 430-13C6; Trichlorophenoxyacetic Acid-13C6; Trioxon-13C6; Verton 2T-13C6; 2,4,5-Trichlorophenoxyacetic Acid-13C6

Database IDs

• PubChem SID: 164234867
• PubChem CID: 46783162

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

DETAILS

Toronto Research Chemicals - T774157

Labelled 2,4,5-trichlorophenoxyacetic acid. 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)