2-(2-chloro-6-methylphenoxy)acetic acid

• ChemBase ID: 277074
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(OCC(=O)O)c(Cl)cccc1C
• Canonical SMILES: OC(=O)COc1c(C)cccc1Cl
• InChI: InChI=1S/C9H9ClO3/c1-6-3-2-4-7(10)9(6)13-5-8(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: WHLKFTSLSDHFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-methylphenoxy)acetic acid
• IUPAC Traditional name: 2-chloro-6-methylphenoxyacetic acid
• Synonyms: 2-(2-chloro-6-methylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD00270098
• PubChem SID: 164332984
• PubChem CID: 87930

CALCULATED PROPERTIES

• Acid pKa: 3.3692327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29405883
• LogD (pH = 7.4): -0.999465
• Log P: 2.4110239
• Molar Refractivity: 48.4518 cm^3
• Polarizability: 18.92464 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%