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

• ChemBase ID: 245032
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: C(C(=O)OCC)C(=O)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)CC(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C12H13ClO3/c1-2-16-12(15)8-10(14)7-9-5-3-4-6-11(9)13/h3-6H,2,7-8H2,1H3
• InChIKey: ZZYFGEUHEVFLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chlorophenyl)-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-(2-chlorophenyl)-3-oxobutanoate
• Synonyms: ethyl 4-(2-chlorophenyl)-3-oxobutanoate

Database IDs

• MDL Number: MFCD03844410
• PubChem SID: 164300942
• PubChem CID: 13069496

CALCULATED PROPERTIES

• Acid pKa: 10.380433
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1729224
• LogD (pH = 7.4): 3.1724744
• Log P: 2.9395947
• Molar Refractivity: 61.5833 cm^3
• Polarizability: 24.1118 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%