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Home> Hot Product Listed 5   > 5,6,8-trifluoro-7-(pentafluorophenoxy)-1,4-dihydro-1,4-epoxynaphthalene
38123-26-1 structure

5,6,8-trifluoro-7-(pentafluorophenoxy)-1,4-dihydro-1,4-epoxynaphthalene

CAS No.:38123-26-1
Molecular Weight:910.10034
Molecular Formula:C16H19N2O5PS (isomer)
Names and Identifiers
Synonyms

AC1L6RTQ DTXSID10305013 nsc168755 nsc-168755

Inchi
InChI=1/C49H71N3O13/c1-13-16-23-52(51(21-14-2)22-15-3)37(54)26-62-36-25-34-44(58)39-38(36)40-46(32(9)43(39)57)65-49(11,47(40)59)63-24-20-35(61-12)29(6)45(64-33(10)53)31(8)42(56)30(7)41(55)27(4)18-17-19-28(5)48(60)50-34/h17-20,24-25,27,29-31,35,41-42,45,55-58H,13-16,21-23,26H2,1-12H3,(H,50,60)/b18-17+,24-20+,28-19+/t27-,29+,30+,31+,35-,41-,42+,45+,49-/m0/s1
Canonical Smiles
CCCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)C)O)N(CCC)CCC
Isomers Smiles
CCCCN(C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H](
[C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=
O)C)C)O)C)O)C)/C)O)N(CCC)CCC
Properties
Density
1.213
Boiling Point
577.1°C at 760 mmHg
Refractive Index
1.597
Flash Point
238.6°C
Computational chemical data
  • Molecular Weight:910.10034g/mol
  • Molecular Formula:C16H19N2O5PS
  • Exact Mass:909.498689
  • Monoisotopic Mass:909.498689
  • Complexity:1690
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:214
  • Heavy Atom Count:65
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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