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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzothiazoleaceticacid, 2-methyl-
5917-61-3 structure

6-Benzothiazoleaceticacid, 2-methyl-

Iupac Name:1-(2,2-dinitropropoxymethoxy)-2,2-dinitropropane
CAS No.:5917-61-3
Molecular Formula:C9H5CLN2O (isomer)
Names and Identifiers
Synonyms

2-methyl-6-benzothiazoleacetic acid 6-Benzothiazoleaceticacid,2-methyl-(6CI,9CI)

Inchi
InChI=1S/C7H12N4O10/c1-6(8(12)13,9(14)15)3-20-5-21-4-7(2,10(16)17)11(18)19/h3-5H2,1-2H3
InChkey
ZQXWPHXDXHONFS-UHFFFAOYSA-N
Canonical Smiles
CC(COCOCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Properties
Density
1.47
Boiling Point
210°Cat760mmHg
Refractive Index
1.6700 (estimate)
Flash Point
359.252 °C
Safety and Handling
Safety Statements
Moderately toxic by skin contact. When heated to decomposition it emits toxic vapors of NOx.
Computational chemical data
  • Molecular Weight:g/mol
  • Molecular Formula:C9H5CLN2O
  • Compound Is Canonicalized:True
  • Exact Mass:312.055
  • Monoisotopic Mass:312.055
  • Complexity:361
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:202A^2
  • Heavy Atom Count:21
  • 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: AAADccBjvAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAEAAAACAihgAMDCAAQRAAB AAAAAwAAAAAAAAAgAAAAAAASAAAAAAAhAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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