ethyl 3-(2-iodophenyl)-3-oxopropanoate

• ChemBase ID: 152990
• Molecular Formular: C11H11IO3
• Molecular Mass: 318.10771
• Monoisotopic Mass: 317.97529221
• SMILES: CCOC(=O)CC(=O)c1ccccc1I
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccc1I
• InChI: InChI=1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3
• InChIKey: RMXYWHBYIQLPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-iodophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2-iodophenyl)-3-oxopropanoate
• Synonyms: Ethyl (2-iodobenzoyl)acetate; (2-碘苯甲酰基)乙酸乙酯

Database IDs

• CAS Number: 90034-85-8
• MDL Number: MFCD00157146
• PubChem SID: 162247131; 24879792
• PubChem CID: 4143714

CALCULATED PROPERTIES

• Acid pKa: 9.262958
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8546934
• LogD (pH = 7.4): 2.8488584
• Log P: 2.8547683
• Molar Refractivity: 65.6851 cm^3
• Polarizability: 25.584696 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C/0.4 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.609 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5865(lit.)

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: IC6H4COCH2CO2C2H5

DETAILS

Sigma Aldrich - 559075

Packaging
1, 5 g in glass bottle