2-(4-chloro-3,5-dimethylphenoxy)acetic acid

• ChemBase ID: 17946
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(cc(cc1C)OCC(=O)O)C)Cl
• Canonical SMILES: OC(=O)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C10H11ClO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: IJOSXVVFEKXIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-3,5-dimethylphenoxyacetic acid
• Synonyms: (4-Chloro-3,5-dimethyl-phenoxy)-acetic acid; (4-chloro-3,5-dimethylphenoxy)acetic acid; 2-(4-chloro-3,5-dimethylphenoxy)acetic acid

Database IDs

• CAS Number: 19545-95-0
• MDL Number: MFCD00224888
• PubChem SID: 160981253
• PubChem CID: 89572

CALCULATED PROPERTIES

• Acid pKa: 3.5574415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98805743
• LogD (pH = 7.4): -0.43297666
• Log P: 2.9244454
• Molar Refractivity: 53.493 cm^3
• Polarizability: 20.650343 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%