2-(4-chloro-3-methylphenoxy)acetic acid

• ChemBase ID: 17819
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(ccc(c1)OCC(=O)O)Cl)C
• Canonical SMILES: OC(=O)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H9ClO3/c1-6-4-7(2-3-8(6)10)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: FBGYNJKXMKWETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methylphenoxy)acetic acid
• IUPAC Traditional name: 4-chloro-3-methylphenoxyacetic acid
• Synonyms: (4-Chloro-3-methyl-phenoxy)-acetic acid; (4-chloro-3-methylphenoxy)acetic acid

Database IDs

• CAS Number: 588-20-5
• MDL Number: MFCD01671841
• PubChem SID: 160981126
• PubChem CID: 95696

CALCULATED PROPERTIES

• Acid pKa: 3.3628094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2879306
• LogD (pH = 7.4): -1.0009955
• Log P: 2.4110239
• Molar Refractivity: 48.4518 cm^3
• Polarizability: 18.89835 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 2.292
• Hydrophobicity(logP): 2.702

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%