ethyl 2-(4-chlorophenoxy)-3-oxobutanoate

• ChemBase ID: 54119
• Molecular Formular: C12H13ClO4
• Molecular Mass: 256.68222
• Monoisotopic Mass: 256.05023658
• SMILES: c1c(ccc(c1)OC(C(=O)OCC)C(=O)C)Cl
• Canonical SMILES: CCOC(=O)C(C(=O)C)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO4/c1-3-16-12(15)11(8(2)14)17-10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3
• InChIKey: BYSZRJCFCVJFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenoxy)-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-(4-chlorophenoxy)-3-oxobutanoate
• Synonyms: Ethyl 2-(4-chlorophenoxy)acetoacetate

Database IDs

• MDL Number: MFCD10568345
• PubChem SID: 162058882
• PubChem CID: 15678688

CALCULATED PROPERTIES

• Acid pKa: 13.86517
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9575815
• LogD (pH = 7.4): 2.9575813
• Log P: 2.7242482
• Molar Refractivity: 62.4595 cm^3
• Polarizability: 24.823027 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%