2-acetyl-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 151122
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: CC(=O)C1C(=O)c2ccccc2C1=O
• Canonical SMILES: CC(=O)C1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8O3/c1-6(12)9-10(13)7-4-2-3-5-8(7)11(9)14/h2-5,9H,1H3
• InChIKey: SGLKFWMIZOJHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 1,3-indandione, 2-acetyl-
• Synonyms: 2-Acetyl-1,3-indanedione; 2-乙基-1,3-氢化茚二酮

Database IDs

• CAS Number: 1133-72-8
• MDL Number: MFCD00466278
• PubChem SID: 162245280; 24878423
• PubChem CID: 70810

CALCULATED PROPERTIES

• Acid pKa: 2.7328684
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7470025
• LogD (pH = 7.4): -0.829606
• Log P: 1.2684194
• Molar Refractivity: 50.4068 cm^3
• Polarizability: 18.999758 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112 °C(lit.)

Safety Information

• RTECS: NK5075000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8O3

DETAILS

Sigma Aldrich - 539791

Packaging
1 g in glass bottle