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Home> Hot Product Listed T   > Tetradecanoic acid, 1,1'-[1-[[(1-oxododecyl)oxy]methyl]-1,2-ethanediyl] ester
343630-41-1 structure

Tetradecanoic acid, 1,1'-[1-[[(1-oxododecyl)oxy]methyl]-1,2-ethanediyl] ester

Iupac Name:1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CAS No.:343630-41-1
Molecular Weight:427.185
Molecular Formula:C16H13NO2S2 (isomer)
Names and Identifiers
Synonyms

Myristin, .alpha.-laurodi- (3CI) Tetradecanoic acid, 1-[[(1-oxododecyl)oxy]methyl]-1,2-ethanediyl ester (9CI)

Inchi
InChI=1S/C15H10BrF3N6O/c16-9-4-5-12(11(7-9)13-22-24-25-23-13)21-14(26)20-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H2,20,21,26)(H,22,23,24,25)
InChkey
JXPULDIATMTIIN-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)NC(=O)NC2=C(C=C(C=C2)Br)C3=NNN=N3)C(F)(F)F
Properties
Flash Point
80.1°C
Computational chemical data
  • Molecular Weight:427.185g/mol
  • Molecular Formula:C16H13NO2S2
  • Compound Is Canonicalized:True
  • Exact Mass:426.005
  • Monoisotopic Mass:426.005
  • Complexity:497
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:95.6A^2
  • Heavy Atom Count:26
  • 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: AAADccBzoYAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwBYAAABrAiBGxAx0IbCAACq AiZicACCAAIhAgQcqCAgZLiIIKLA0ZGEIAholAJIyjcQgAAOAAAgUAACAAAAAECgAAQAAAAAAAAA AA==
 
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