1-(2,3-dihydro-1H-inden-2-yl)ethan-1-one

• ChemBase ID: 54193
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(Cc2c(C1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C11H12O/c1-8(12)11-6-9-4-2-3-5-10(9)7-11/h2-5,11H,6-7H2,1H3
• InChIKey: TYYCRMLBQARGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)ethanone
• Synonyms: 1-Indan-2-yl-ethanone; 1-(2,3-Dihydro-1H-inden-2-yl)ethanone; 2-Acetylindane

Database IDs

• CAS Number: 33982-85-3
• MDL Number: MFCD08543446
• PubChem SID: 162058956
• PubChem CID: 11116341

CALCULATED PROPERTIES

• Acid pKa: 19.372627
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5333014
• LogD (pH = 7.4): 2.5333014
• Log P: 2.5333014
• Molar Refractivity: 48.7302 cm^3
• Polarizability: 18.89013 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%