2-(2,6-dichlorophenoxy)acetic acid

• ChemBase ID: 232306
• Molecular Formular: C8H6Cl2O3
• Molecular Mass: 221.03744
• Monoisotopic Mass: 219.96939941
• SMILES: c1(OCC(=O)O)c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)COc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: KHZWIIFEFQBNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenoxy)acetic acid
• IUPAC Traditional name: 2,6-dichlorophenoxyacetic acid
• Synonyms: (2,6-Dichloro-phenoxy)-acetic acid

Database IDs

• CAS Number: 575-90-6
• MDL Number: MFCD00272886
• PubChem SID: 164288216
• PubChem CID: 11332

CALCULATED PROPERTIES

• Acid pKa: 2.8155372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12570925
• LogD (pH = 7.4): -0.9911606
• Log P: 2.5016472
• Molar Refractivity: 48.2154 cm^3
• Polarizability: 19.154457 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.505

Product Information

• Purity: 95%