1H-inden-1-one

• ChemBase ID: 287576
• Molecular Formular: C9H6O
• Molecular Mass: 130.14334
• Monoisotopic Mass: 130.04186481
• SMILES: O=C1C=Cc2ccccc12
• Canonical SMILES: O=C1C=Cc2c1cccc2
• InChI: InChI=1S/C9H6O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-6H
• InChIKey: SNWQUNCRDLUDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-inden-1-one
• IUPAC Traditional name: inden-1-one
• Synonyms: 1H-Inden-1-one

Database IDs

• CAS Number: 480-90-0
• MDL Number: MFCD09836158
• PubChem SID: 180673107
• PubChem CID: 11815384

CALCULATED PROPERTIES

• Acid pKa: 16.132513
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9170794
• LogD (pH = 7.4): 1.9170794
• Log P: 1.9170794
• Molar Refractivity: 40.819 cm^3
• Polarizability: 15.01935 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%