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Home> Encyclopedia > Hot Product Listed 2   > 2,6-Methano-2H-indeno[5,6-b]oxirene,3,6-dihydro-
939771-50-3 structure

2,6-Methano-2H-indeno[5,6-b]oxirene,3,6-dihydro-

Iupac Name:3-hydroxy-5-phenylbenzonitrile
CAS No.:939771-50-3
EINECS(EC#): 280-393-5
Molecular Weight:195.221g/mol
Molecular Formula:C5H3CLN2O3 (isomer)
Names and Identifiers
Synonyms

4,7-Methano-1H-indene,5,6-epoxy-4,7-dihydro-

Inchi
InChI=1S/C13H9NO/c14-9-10-6-12(8-13(15)7-10)11-4-2-1-3-5-11/h1-8,15H
InChkey
XBLWYBDRUBPMAI-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)C2=CC(=CC(=C2)C#N)O
Properties
Density
1.69
Boiling Point
327 ºC at 760 mmHg
Flash Point
202.8°C
Computational chemical data
  • Molecular Weight:195.221g/molg/mol
  • Molecular Formula:C5H3CLN2O3
  • Compound Is Canonicalized:True
  • Exact Mass:195.068
  • Monoisotopic Mass:195.068
  • Complexity:249
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:44A^2
  • Heavy Atom Count:15
  • 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: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAwBoAAAgCQ BiBCAAAiAAAgIAAIiAAGCIgIpiKCERKAcAAkwBEImA+AwPAOgAADAAAAAAAAAAYAAAAAAAAAAAAA AA==
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