ethyl 3-(4-iodophenyl)-3-oxopropanoate

• ChemBase ID: 152991
• Molecular Formular: C11H11IO3
• Molecular Mass: 318.10771
• Monoisotopic Mass: 317.97529221
• SMILES: CCOC(=O)CC(=O)c1ccc(cc1)I
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: DOIUIJYPQHAHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-iodophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-iodophenyl)-3-oxopropanoate
• Synonyms: Ethyl (4-iodobenzoyl)acetate; Ethyl 3-(4-iodophenyl)-3-oxopropanoate; (4-碘苯甲酰)乙酸乙酯

Database IDs

• CAS Number: 63131-30-6
• MDL Number: MFCD03701540
• PubChem SID: 162247132; 24879803
• PubChem CID: 3593589

CALCULATED PROPERTIES

• Acid pKa: 10.673787
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8547654
• LogD (pH = 7.4): 2.8545372
• Log P: 2.8547683
• Molar Refractivity: 65.6851 cm^3
• Polarizability: 25.580973 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.609 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6070(lit.)

Safety Information

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

Product Information

• Purity: 95%; 95+%
• Linear Formula: IC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 559199

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Synthesis of trisubstituted pyrroles via rearrangement reactions catalyzed by Ir catalyst1
• Preparation of biologically active molecules2,3,4