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

• ChemBase ID: 293767
• Molecular Formular: C9H7IO
• Molecular Mass: 258.05575
• Monoisotopic Mass: 257.95416284
• SMILES: O=C1CCc2c1cc(I)cc2
• Canonical SMILES: Ic1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H7IO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
• InChIKey: CIMZMDUWHIFAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-iodo-2,3-dihydroinden-1-one
• Synonyms: 6-Iodo-1-indanone

Database IDs

• CAS Number: 14548-40-4
• PubChem SID: 180679298
• PubChem CID: 44829107

CALCULATED PROPERTIES

• Acid pKa: 16.064945
• 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: 20.324299 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%