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

• ChemBase ID: 798087
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: C(C(=O)O)Oc1c(cc(cc1)C)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1Cl)C
• InChI: InChI=1S/C9H9ClO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: PNTSMIMYOILILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 583-23-3

CALCULATED PROPERTIES

• Acid pKa: 3.3500593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27577513
• LogD (pH = 7.4): -1.0039828
• Log P: 2.4110239
• Molar Refractivity: 48.4518 cm^3
• Polarizability: 18.923355 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%