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

• ChemBase ID: 276870
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(OCC(=O)O)cccc1Cl)C
• Canonical SMILES: Cc1c(OCC(=O)O)cccc1Cl
• InChI: InChI=1S/C9H9ClO3/c1-6-7(10)3-2-4-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: GLSHQWWBXCWJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2-methylphenoxy)acetic acid
• IUPAC Traditional name: 3-chloro-2-methylphenoxyacetic acid
• Synonyms: 2-(3-chloro-2-methylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD19686263
• PubChem SID: 164332780
• PubChem CID: 21515018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29945913
• LogD (pH = 7.4): -0.9981025
• Log P: 2.4110239
• Molar Refractivity: 48.4518 cm^3
• Polarizability: 18.907026 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3748908

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.702

Product Information

• Purity: 95%