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

• ChemBase ID: 89236
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: O=C1CC(=O)c2ccccc12
• Canonical SMILES: O=C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
• InChIKey: UHKAJLSKXBADFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 1,3-indandione
• Synonyms: 1H-Indene-1,3(2H)-dione; 2,3-Dihydro-1,3-dioxo-1H-indene; Indane-1,3-dione; 1H-indene-1,3(2H)-dione; Indandione; 1,3-Diketohydrindene; 1,3-Dioxoindane; 1,3-Hydrindendione; 1,3-Indandione; 1,3-Indanedione; 1,3-Dioxoindan; 1,3-Indandione; 1,3-二酮氢茚; 1,3-茚满二酮

Database IDs

• CAS Number: 606-23-5
• EC Number: 210-109-7
• MDL Number: MFCD00003779
• Beilstein Number: 1210061
• PubChem SID: 162076118; 24895958; 24869406
• PubChem CID: 11815
• CHEMBL: 283521
• Chemspider ID: 11322
• Wikipedia Title: 1,3-Indandione

CALCULATED PROPERTIES

• Acid pKa: 7.1499443
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1945047
• LogD (pH = 7.4): 0.76080865
• Log P: 1.204115
• Molar Refractivity: 40.564 cm^3
• Polarizability: 15.228383 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slight in water
• Apperance: Yellow solid
• Melting Point: 128-132°C; 129 - 132°C; 129-132 °C(lit.); 129-132°C
• Density: 1.37 g / cm^3; 1.370

Safety Information

• Storage Warning: Irritant
• RTECS: NK5070000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C9H6O2

DETAILS

Sigma Aldrich - I2002

Packaging
5, 25 g in glass bottle

REFERENCES

• The oxidative conversion of ?-diketones to carboxylic acids with cerium(IV) ammonium nitrate is illustrated by the high-yield conversion of 1,3-indanedione to phthalic anhydride at room temperature in acetonitrile: J. Org. Chem., 71, 4516 (2006).