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Home> Encyclopedia > Hot Product Listed 2   > 2-Propanone,tetrachloro- (9CI)
806640-27-7 structure

2-Propanone,tetrachloro- (9CI)

Iupac Name:8-amino-2-(methylamino)-3,7-dihydropurin-6-one
CAS No.:806640-27-7
Molecular Weight:180.171
Molecular Formula:C24H18O7 (isomer)
Names and Identifiers
Synonyms

1,1,1,3-Tetrachloro-2-propanone 1,1,1,3-tetrachloroacetone 1,1,1,3-Tetrachloropropanone Tetrachloroacetone

Inchi
InChI=1S/C6H8N6O/c1-8-6-11-3-2(4(13)12-6)9-5(7)10-3/h1H3,(H5,7,8,9,10,11,12,13)
InChkey
KVSDZPCTXAYARW-UHFFFAOYSA-N
Canonical Smiles
CNC1=NC(=O)C2=C(N1)N=C(N2)N
Properties
Density
0.898
Flash Point
275.7°C
Computational chemical data
  • Molecular Weight:180.171g/mol
  • Molecular Formula:C24H18O7
  • Compound Is Canonicalized:True
  • Exact Mass:180.076
  • Monoisotopic Mass:180.076
  • Complexity:264
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:108A^2
  • Heavy Atom Count:13
  • 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: AAADccBjoAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQAAAACAgBlgQDsBbJkACo AQdwdACAgC2HEKABEYGoVECASAhASCAUAIAIAAJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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