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

• ChemBase ID: 111390
• Molecular Formular: C9H6O2
• Molecular Mass: 146.14274
• Monoisotopic Mass: 146.03677943
• SMILES: O=C1Cc2ccccc2C1=O
• Canonical SMILES: O=C1C(=O)Cc2c1cccc2
• InChI: InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2
• InChIKey: WFFZGYRTVIPBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-1,2-dione
• IUPAC Traditional name: 3H-indene-1,2-dione
• Synonyms: DIKETOHYDRINDENE; 1H-Indene-1,2(3H)-dione; Indan-1,2-dione; 1H-Indene-1,2(3H)-dione; 1H-茚-1,2(3H)-二酮; 茚满-1,2-二酮

Database IDs

• CAS Number: 16214-27-0; 606-23-5
• MDL Number: MFCD00463378
• PubChem SID: 162097133
• PubChem CID: 123358

CALCULATED PROPERTIES

• Acid pKa: 11.253506
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6812062
• LogD (pH = 7.4): 1.6811461
• Log P: 1.6812071
• Molar Refractivity: 40.4707 cm^3
• Polarizability: 15.241112 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-124 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43-52/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6O2

DETAILS

MP Biomedicals - 05218988

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 684163

Packaging
1 g in glass bottle