Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 2   > 2H-Benzimidazol-2-one,1-(acetyloxy)-1,3-dihydro-
62669-72-1 structure

2H-Benzimidazol-2-one,1-(acetyloxy)-1,3-dihydro-

Iupac Name:[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;perchlorate
CAS No.:62669-72-1
Molecular Weight:486.905
Molecular Formula:C8H14N2S (isomer)
Names and Identifiers
Synonyms

1-(Acetyloxy)benzimidazolone 2h-benzimidazol-2-one, 1-(acetyloxy)-1,3-dihydro- (9ci) 2-oxo-3h-1,3-benzodiazol-1-yl acetate

Inchi
InChI=1S/C24H22N2O3.ClHO4/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;2-1(3,4)5/h5-14H,1-4H3;(H,2,3,4,5)
InChkey
PQIPFCFHSJBFSV-UHFFFAOYSA-N
Canonical Smiles
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)O.[O-]Cl(=O)(=O)=O
Properties
Density
0.882
Flash Point
162 °C
Solubility
at 25 deg C (mg/L): 1802
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:486.905g/mol
  • Molecular Formula:C8H14N2S
  • Compound Is Canonicalized:True
  • Exact Mass:486.119
  • Monoisotopic Mass:486.119
  • Complexity:853
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:127A^2
  • Heavy Atom Count:34
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAACAAADAyBmAQyzoMABgCo AyTyTACCCAAlIgAIiAEebNgMJjLEtZuGeSjmwBlI+YeY2POOiAAAAgAYAAAQAAAEADAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:+49 3494 636983
  • Fax:+49 3494636969
Recommended Suppliers
  • Tel:+49 3494 636983
  • Fax:+49 3494636969
 
<