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Home> Hot Product Listed B   > Bicyclo[3.2.1]octane-1-carboxylic acid,3-[1-(chloromethyl)ethenyl]-5-methyl-6-methylene-2-oxo-, meth...
59834-07-0 structure

Bicyclo[3.2.1]octane-1-carboxylic acid,3-[1-(chloromethyl)ethenyl]-5-methyl-6-methylene-2-oxo-, methyl ester,exo-

Iupac Name:4-[4-(oxiran-2-ylmethoxy)phenyl]thiadiazole
CAS No.:59834-07-0
Molecular Weight:234.273
Molecular Formula:C43H61N5O3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C11H10N2O2S/c1-3-9(14-5-10-6-15-10)4-2-8(1)11-7-16-13-12-11/h1-4,7,10H,5-6H2
InChkey
LIGGKGOCYSZEDL-UHFFFAOYSA-N
Canonical Smiles
C1C(O1)COC2=CC=C(C=C2)C3=CSN=N3
Properties
Melting Point
70 °C
Refractive Index
1.613
Safety and Handling
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
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:234.273g/mol
  • Molecular Formula:C43H61N5O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:234.046
  • Monoisotopic Mass:234.046
  • Complexity:234
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:75.8A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzMABAAAAAAAAAAAAAEgAAAWAAAAAwAAAAAAAAAAABwAAAHgQIQAAADByl3gKwh5AABACm AyRiQACCLBAgIgAYiDQ2LJgNJqKEsRuCOCDlwBEKqAeQ0IEOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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