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Home> Hot Product Listed 4   > 4-Quinazolinecarbonitrile
1119454-98-6 structure

4-Quinazolinecarbonitrile

Iupac Name:2,6-dichloro-3-fluorobenzoyl chloride
CAS No.:1119454-98-6
Molecular Weight:227.44
Molecular Formula:C26H42O3 (isomer)
Names and Identifiers
Synonyms

4-Cyanoquinazoline QUINAZOLINE-4-CARBONITRILE

Inchi
InChI=1S/C7H2Cl3FO/c8-3-1-2-4(11)6(9)5(3)7(10)12/h1-2H
InChkey
MCSSGGCPMLHPQW-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C(=C1F)Cl)C(=O)Cl)Cl
Properties
Density
1.32
Boiling Point
516.7°C at 760 mmHg
Computational chemical data
  • Molecular Weight:227.44g/mol
  • Molecular Formula:C26H42O3
  • Compound Is Canonicalized:True
  • Exact Mass:225.916
  • Monoisotopic Mass:225.916
  • Complexity:188
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:12
  • 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: AAADcQBgIQAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwIAAAAADAKAmCgwAIAAAACI AmBaAAACAAAkBQAIiAEAAsgIIDKBFhCAIQAggAAIjQcIiACOAAAAAACBAAAAAAAAAQIAAAAAAAAA AA==
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