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83-33-0 molecular structure
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2,3-dihydro-1H-inden-1-one

ChemBase ID: 69472
Molecular Formular: C9H8O
Molecular Mass: 132.15922
Monoisotopic Mass: 132.05751488
SMILES and InChIs

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

Cite this record

CBID:69472 http://www.chembase.cn/molecule-69472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 16.209076  H Acceptors
H Donor LogD (pH = 5.5) 1.836556 
LogD (pH = 7.4) 1.836556  Log P 1.836556 
Molar Refractivity 39.7257 cm3 Polarizability 15.178631 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Low Melting Solid expand Show data source
Melting Point
38-40 °C(lit.) expand Show data source
38-42°C expand Show data source
38-42°C expand Show data source
39-41 °C expand Show data source
Boiling Point
243-245 °C(lit.) expand Show data source
243-245°C expand Show data source
243-245°C expand Show data source
Flash Point
>100°C expand Show data source
111 °C expand Show data source
113°C(235°F) expand Show data source
231.8 °F expand Show data source
Density
1.103 expand Show data source
1.103 g/mL at 25 °C(lit.) expand Show data source
Storage Condition
Amber Vial, Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99+% expand Show data source
Grade
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C9H8O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05208531 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - I2304 external link
Packaging
10, 25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - I499900 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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):
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PATENTS

PATENTS

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INTERNET

INTERNET

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