2-(2-chloro-5-methylphenoxy)butanoic acid

• ChemBase ID: 25685
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(OC(C(=O)O)CC)c(ccc(c1)C)Cl
• Canonical SMILES: CCC(C(=O)O)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C11H13ClO3/c1-3-9(11(13)14)15-10-6-7(2)4-5-8(10)12/h4-6,9H,3H2,1-2H3,(H,13,14)
• InChIKey: IBEUMMWJCKGJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-methylphenoxy)butanoic acid
• IUPAC Traditional name: 2-(2-chloro-5-methylphenoxy)butanoic acid
• Synonyms: 2-(2-Chloro-5-methylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422233
• PubChem SID: 160988992
• PubChem CID: 19619668

CALCULATED PROPERTIES

• Acid pKa: 3.5848308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5923227
• LogD (pH = 7.4): 0.15403752
• Log P: 3.5023105
• Molar Refractivity: 57.4697 cm^3
• Polarizability: 22.574465 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false