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Home> Hot Product Listed S   > STOCK6S-90662
13102-34-6 structure

STOCK6S-90662

Iupac Name:2-(2,5-dichlorophenyl)-5-methyl-4H-pyrazol-3-one
CAS No.:13102-34-6
Molecular Weight:243.087
Molecular Formula:C22H27CLN2O6 (isomer)
Names and Identifiers
Synonyms

AKOS005667289 MCULE-6351667739 MOLPORT-008-340-041 n-(2-fluorobenzyl)-4-phenyl-1,2,3-thiadiazole-5-carboxamide n-[(2-fluorophenyl)methyl]-4-phenyl-1,2,3-thiadiazole-5-carboxamide n-[(2-fluorophenyl)methyl]-4-phenylthiadiazole-5-carboxamide STK937986 ZINC36359076

Inchi
InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3
InChkey
FCWUFSJRTXLBTH-UHFFFAOYSA-N
Canonical Smiles
CC1=NN(C(=O)C1)C2=C(C=CC(=C2)Cl)Cl
Properties
Vapour
9.1E-07mmHg at 25°C
Refractive Index
1.642
Safety and Handling
HazardClass
IRRITANT
Computational chemical data
  • Molecular Weight:243.087g/mol
  • Molecular Formula:C22H27CLN2O6
  • Compound Is Canonicalized:True
  • Exact Mass:242.001
  • Monoisotopic Mass:242.001
  • Complexity:306
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:32.7A^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: AAADccBzIAAGAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgIIAAAACAqBkCAywIIAAACo ASVyUACSBAAhBwAaiAEwZogIIDLBk5HEIAhgjADIyAcQAAAAAAAQAAIAABAAACAABAAAIAAAAAAA AA==
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