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Home> Encyclopedia > Hot Product Listed 2   > 2H-Tetrazole
331460-25-4 structure

2H-Tetrazole

Iupac Name:[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CAS No.:331460-25-4
Molecular Weight:372.42
Molecular Formula:C18H34O3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C24H20O4/c1-17-11-13-19(14-12-17)24(26)28-23-10-6-4-8-20(23)21(25)16-15-18-7-3-5-9-22(18)27-2/h3-16H,1-2H3
InChkey
QSIRFRAEWHIFTA-UHFFFAOYSA-N
Canonical Smiles
CC1=CC=C(C=C1)C(=O)OC2=CC=CC=C2C(=O)C=CC3=CC=CC=C3OC
Properties
Appearance
white to off-white crystalline powder
Density
1.331 g/cm3
Flash Point
102°C
Solubility
soluble (23g/100ml at 20 C)
Stability
Stable under normal shipping and handling conditions. Stable under normal temperatures and pressures.
Storage temp
Keep away from heat, sparks, and flame. Do not store near combustible materials. Store in a cool, dry place. Keep container closed when not in use. Refrigerator (approx 4 C).
Computational chemical data
  • Molecular Weight:372.42g/mol
  • Molecular Formula:C18H34O3
  • Compound Is Canonicalized:True
  • Exact Mass:372.136
  • Monoisotopic Mass:372.136
  • Complexity:547
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADASAmAIyDoAABACI AqDSCAACCAAkIAAIiAEGCMgMJjaENRqCO2Ck4BEIqYeIyLCOQAAAAAAIAACAAAAAABAAAAAAAAAA AA==
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