ethyl 2-(4-iodophenyl)acetate

• ChemBase ID: 797857
• Molecular Formular: C10H11IO2
• Molecular Mass: 290.09761
• Monoisotopic Mass: 289.98037759
• SMILES: C(C(=O)OCC)c1ccc(cc1)I
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)I
• InChI: InChI=1S/C10H11IO2/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: YDJDSUNRSIVGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-iodophenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-iodophenyl)acetate
• Synonyms: (4-Iodo-phenyl)-acetic acid ethyl ester

Database IDs

• CAS Number: 15250-46-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0426407
• LogD (pH = 7.4): 3.0426407
• Log P: 3.0426407
• Molar Refractivity: 60.2458 cm^3
• Polarizability: 23.614628 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%