ethyl 3-(2-chlorophenyl)-3-oxopropanoate

• ChemBase ID: 152976
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: CCOC(=O)CC(=O)c1ccccc1Cl
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1Cl
• InChI: InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
• InChIKey: DLFBNTUSDQSFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chlorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2-chlorophenyl)-3-oxopropanoate
• Synonyms: Ethyl (2-chlorobenzoyl)acetate; Ethyl (o-chlorobenzoyl)acetate; Ethyl 3-(2-chlorophenyl)-3-oxopropanoate; NSC 158136; Ethyl (2-chlorobenzoyl)acetate; (2-氯苯甲酰)乙酸乙酯

Database IDs

• CAS Number: 19112-35-7
• MDL Number: MFCD03424811
• PubChem SID: 24879794; 162247117
• PubChem CID: 292405

CALCULATED PROPERTIES

• Acid pKa: 9.740779
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5298436
• LogD (pH = 7.4): 2.5278935
• Log P: 2.5298684
• Molar Refractivity: 57.1274 cm^3
• Polarizability: 22.275469 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 221-222 °C(lit.)
• Density: 1.206 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.540(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95%; 95+%; 97%
• Linear Formula: ClC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 559091

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Cerium ammonium nitrate-mediated oxidative coupling1
• Hydrosilylation reactions2
• Preparation of diaryl-substituted pyrazoles as potent CCR2 receptor antagonists3
• Preparation of potential herbicidal agents4
• Ruthenium-catalyzed asymmetric hydrogenation5