2-(2,4,6-trichlorophenoxy)acetic acid

• ChemBase ID: 283862
• Molecular Formular: C8H5Cl3O3
• Molecular Mass: 255.4825
• Monoisotopic Mass: 253.93042706
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)
• InChIKey: KZDCLQBOHGBWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trichlorophenoxy)acetic acid
• IUPAC Traditional name: 2,4,6-trichlorophenoxyacetic acid
• Synonyms: 2-(2,4,6-trichlorophenoxy)acetic acid

Database IDs

• MDL Number: MFCD00053498
• PubChem SID: 180669393
• PubChem CID: 11331

CALCULATED PROPERTIES

• Acid pKa: 2.5678098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27086487
• LogD (pH = 7.4): -0.40267327
• Log P: 3.105692
• Molar Refractivity: 53.0202 cm^3
• Polarizability: 21.131302 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.183

Product Information

• Purity: 95%