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Home> Encyclopedia > Hot Product Listed 5   > 5,5'-Bi-2H-tetrazole
95071-12-8 structure

5,5'-Bi-2H-tetrazole

Iupac Name:methyl (2R)-2-(benzylamino)propanoate;hydrochloride
CAS No.:95071-12-8
Molecular Weight:229.704
Molecular Formula:C5H14SSI (isomer)
Names and Identifiers
Synonyms

5-(2h-tetrazol-5-yl)-2h-tetrazole 5,5'-bi(1h-tetrazole) 5,5'-Bi-1H-tetrazole(9CI) 5,5'-bitetrazole 5,5'-Bitetrazole (7CI,8CI) Bitetrazole (6CI) CTK1A4743 CTK8H9712 DTXSID70182145 EX108 FT-0692646 HE025273 KB-41209 NSC 141851 NSC 141859 nsc141859 ZINC4257961

Inchi
InChI=1S/C11H15NO2.ClH/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10;/h3-7,9,12H,8H2,1-2H3;1H/t9-;/m1./s1
InChkey
FJUWPAKLUHULRE-SBSPUUFOSA-N
Canonical Smiles
CC(C(=O)OC)NCC1=CC=CC=C1.Cl
Properties
Boiling Point
584.3°C at 760 mmHg
Flash Point
418.1°C
HS Code
2922499990
Computational chemical data
  • Molecular Weight:229.704g/mol
  • Molecular Formula:C5H14SSI
  • Compound Is Canonicalized:True
  • Exact Mass:229.087
  • Monoisotopic Mass:229.087
  • Complexity:176
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.3A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:1
  • 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: AAADceByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAYyCILABACI AiDSCACCAAAgAAAIiIGIBIgKICKAkTGFIAhgkACYiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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