5-iodo-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 78266
• Molecular Formular: C9H7IO
• Molecular Mass: 258.05575
• Monoisotopic Mass: 257.95416284
• SMILES: Ic1cc2c(cc1)C(=O)CC2
• Canonical SMILES: Ic1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C9H7IO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
• InChIKey: XVDWDHAAIWZKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-iodo-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-5-iodo-1H-inden-1-one; 2,3-Dihydro-5-iodo-1-oxo-1H-indene; 5-Iodoindan-1-one; 5-Iodo-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 511533-38-3
• MDL Number: MFCD09744086
• PubChem SID: 162043050
• PubChem CID: 44829109

CALCULATED PROPERTIES

• Acid pKa: 16.069637
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7655005
• LogD (pH = 7.4): 2.7655005
• Log P: 2.7655005
• Molar Refractivity: 53.0882 cm^3
• Polarizability: 20.324118 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 97%