2,3-dihydro-1H-inden-1-one

• ChemBase ID: 69472
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: C1(=O)CCc2ccccc12
• Canonical SMILES: O=C1CCc2c1cccc2
• InChI: InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
• InChIKey: QNXSIUBBGPHDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: indan-1-one; indanone
• Synonyms: 1-HYDRINDONE; α-Hydrindone; 1-Indanone; Indan-1-one 98%; 1-Indanone; 2,3-Dihydro-1H-inden-1-one; Indanone; 1-Indone; 1H-Indan-1-one; 2,3-Dihydro-1-indenone; 2,3-Dihydro-1H-inden-1-one; 3-Dihydro-1H-inden-1-one; NSC 2581; α-Indanone; 1-茚满酮; 1-二氢茚酮; 1-茚酮

Database IDs

• CAS Number: 83-33-0
• EC Number: 201-470-1
• MDL Number: MFCD00003785
• Beilstein Number: 507957
• PubChem SID: 24895974; 24880225; 162035198
• PubChem CID: 6735

CALCULATED PROPERTIES

• Acid pKa: 16.209076
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.836556
• LogD (pH = 7.4): 1.836556
• Log P: 1.836556
• Molar Refractivity: 39.7257 cm^3
• Polarizability: 15.178631 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Low Melting Solid
• Melting Point: 38-40 °C(lit.); 38-42°C; 38-42°C; 39-41 °C
• Boiling Point: 243-245 °C(lit.); 243-245°C; 243-245°C
• Flash Point: >100°C; 111 °C; 113°C(235°F); 231.8 °F
• Density: 1.103; 1.103 g/mL at 25 °C(lit.)

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95+%; 97%; 98%; 99+%
• Grade: purum; ReagentPlus®
• Empirical Formula (Hill Notation): C9H8O

DETAILS

MP Biomedicals - 05208531

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I2304

Packaging
10, 25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - I499900

1-Indanone is an oxidation product of Indan, a component of fuels, solvents, and varnishes. 1-Indanone is also a metabolite of Thalidomide that has been shown to inhibit the attachment of tumor cells to concanavalin A coated plastic surfaces.

REFERENCES

• Billings, R.E. et al.: Biochemistry, 9, 1256 (1970)
• Braun, A.G. et al.: Biochem. Pharmacol., 33, 1471 (1970)
• Serve, M.P. et al.: J. Toxicol. Environ. Health, 29, 409 (1970)
• Can be carboxylated at the 2-position in the presence of diphenylcarbodiimide: Chem. Lett., 39 (1990):