ethyl 2-(3-chlorobenzoyl)butanoate

• ChemBase ID: 243343
• Molecular Formular: C13H15ClO3
• Molecular Mass: 254.7094
• Monoisotopic Mass: 254.07097202
• SMILES: C(C(=O)c1cc(Cl)ccc1)(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C13H15ClO3/c1-3-11(13(16)17-4-2)12(15)9-6-5-7-10(14)8-9/h5-8,11H,3-4H2,1-2H3
• InChIKey: CQPHHNVXFZACOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chlorobenzoyl)butanoate
• IUPAC Traditional name: ethyl 2-(3-chlorobenzoyl)butanoate
• Synonyms: ethyl 2-(3-chlorobenzoyl)butanoate

Database IDs

• MDL Number: MFCD16502403
• PubChem SID: 164299253
• PubChem CID: 61685321

CALCULATED PROPERTIES

• Acid pKa: 11.511175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.517423
• LogD (pH = 7.4): 3.51739
• Log P: 3.5174234
• Molar Refractivity: 66.3029 cm^3
• Polarizability: 25.925121 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.508

Product Information

• Purity: 95%