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Home> Hot Product Listed T   > T6544363
3506-75-0 structure

T6544363

Iupac Name:4-(4-chlorophenyl)butan-2-one
CAS No.:3506-75-0
Molecular Weight:182.647
Molecular Formula:C15H16FN5O2S (isomer)
Names and Identifiers
Synonyms

4-(2-cyanobenzenesulfonyl)-n-methylpiperazine-1-carboxamide MCULE-9911390174 MOLPORT-009-524-869 Z177086806 ZINC40476250

Inchi
InChI=1S/C10H11ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3
InChkey
NHWRHEOCEWDYPJ-UHFFFAOYSA-N
Canonical Smiles
CC(=O)CCC1=CC=C(C=C1)Cl
Properties
Refractive Index
1.52            
Computational chemical data
  • Molecular Weight:182.647g/mol
  • Molecular Formula:C15H16FN5O2S
  • Compound Is Canonicalized:True
  • Exact Mass:182.05
  • Monoisotopic Mass:182.05
  • Complexity:148
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • 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: AAADccBwIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAADAaAmCAyAIAAAACI AqBSAAACAAAgBQAIiAEAAogIIDKBExCAIAAggAAIiAcIiICOBAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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