3-(4-chlorophenoxy)pentane-2,4-dione

• ChemBase ID: 86575
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: O(c1ccc(cc1)Cl)C(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO3/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3
• InChIKey: QOOLFYCEZZCVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)pentane-2,4-dione
• IUPAC Traditional name: 3-(4-chlorophenoxy)pentane-2,4-dione
• Synonyms: 3-(4-chlorophenoxy)pentane-2,4-dione

Database IDs

• CAS Number: 31168-10-2
• MDL Number: MFCD00204239
• PubChem SID: 162073691
• PubChem CID: 2799447

CALCULATED PROPERTIES

• Acid pKa: 12.303213
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5511715
• LogD (pH = 7.4): 2.5511663
• Log P: 2.5511715
• Molar Refractivity: 56.4929 cm^3
• Polarizability: 22.259027 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH