2-(4-chloro-2,6-dimethylphenoxy)acetic acid

• ChemBase ID: 231637
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(cc(cc1C)Cl)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)cc(cc1C)Cl
• InChI: InChI=1S/C10H11ClO3/c1-6-3-8(11)4-7(2)10(6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: ZUQUKAZRAFLJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2,6-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-2,6-dimethylphenoxyacetic acid
• Synonyms: (4-Chloro-2,6-dimethyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 39944-18-8
• MDL Number: MFCD03976169
• PubChem SID: 164287547
• PubChem CID: 2424049

CALCULATED PROPERTIES

• Acid pKa: 3.5588737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98943746
• LogD (pH = 7.4): -0.43250772
• Log P: 2.9244454
• Molar Refractivity: 53.493 cm^3
• Polarizability: 20.652697 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%