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Home> Hot Product Listed C   > CHEMBRDG-BB 5551877
496-06-0 structure

CHEMBRDG-BB 5551877

Iupac Name:1-(furan-3-yl)pentane-1,4-dione
CAS No.:496-06-0
Molecular Weight:166.176
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

(2,3-DIMETHOXYBENZYL)[2-(4-FLUOROPHENYL)ETHYL]AMINE

Inchi
InChI=1S/C9H10O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6H,2-3H2,1H3
InChkey
VUENWDJSJYJARL-UHFFFAOYSA-N
Canonical Smiles
CC(=O)CCC(=O)C1=COC=C1
Properties
Boiling Point
403.6°C at 760 mmHg
Vapour
0.00344mmHg at 25°C
Refractive Index
1.477
Safety and Handling
Safety Statements
Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits acrid smoke and fumes.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:166.176g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.7
  • Exact Mass:166.063
  • Monoisotopic Mass:166.063
  • Complexity:186
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:47.3A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADASgmAIyBIAABECI AqhSgAACCAAkIAAIiAEGCMgMJhYMNQqCGWCk4BEIKYOLyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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