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

• ChemBase ID: 293792
• Molecular Formular: C9H7IO
• Molecular Mass: 258.05575
• Monoisotopic Mass: 257.95416284
• SMILES: Ic1c2C(=O)CCc2ccc1
• Canonical SMILES: O=C1CCc2c1c(I)ccc2
• InChI: InChI=1S/C9H7IO/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3H,4-5H2
• InChIKey: NKVIZRKBYNZSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-iodo-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-7-iodoinden-1-one

Database IDs

• CAS Number: 628732-02-5
• PubChem SID: 180679323
• PubChem CID: 11379882

CALCULATED PROPERTIES

• Acid pKa: 15.74324
• 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: 20.327848 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%