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

• ChemBase ID: 152995
• Molecular Formular: C11H11IO3
• Molecular Mass: 318.10771
• Monoisotopic Mass: 317.97529221
• SMILES: CCOC(=O)CC(=O)c1cccc(c1)I
• Canonical SMILES: CCOC(=O)CC(=O)c1cccc(c1)I
• InChI: InChI=1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
• InChIKey: BJAFBVNGJCARIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68332-33-2
• MDL Number: MFCD03424814
• PubChem SID: 162247136; 24879806
• PubChem CID: 2759369

CALCULATED PROPERTIES

• Acid pKa: 10.643684
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8547652
• LogD (pH = 7.4): 2.8545208
• Log P: 2.8547683
• Molar Refractivity: 65.6851 cm^3
• Polarizability: 25.58119 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.604 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5960(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: IC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 559229

Packaging
1 g in glass bottle