1,4-Dithiaspiro[4.5...

1,4-Dithiaspiro[4.5]dec-8-yl benzoate(CAS No. 54531-77-0)

1,4-Dithiaspiro[4.5]dec-8-yl benzoate(CAS No. 54531-77-0)

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  • Purity: 99%
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1,4-Dithiaspiro[4.5]dec-8-yl benzoate 54531-77-0 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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  • ProductionCapacity:1|Metric Ton|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

【Name】
1,4-Dithiaspiro[4.5]dec-8-yl benzoate
【Iupac name】
1,4-dithiaspiro[4.5]decan-8-yl benzoate
【CAS Registry number】
54531-77-0
【Synonyms】
1,4-Dithiaspiro[4.5]decan-8-ol, benzoate
【Molecular Formula】
C15H18O2S2 (Products with the same molecular formula)
【Molecular Weight】
294.43222
【Inchi】
InChI=1/C15H18O2S2/c16-14(12-4-2-1-3-5-12)17-13-6-8-15(9-7-13)18-10-11-19-15/h1-5,13H,6-11H2
【Canonical SMILES】
C1CC2(CCC1OC(=O)C3=CC=CC=C3)SCCS2
【MOL File】
54531-77-0.mol
Chemical and Physical Properties
【Density】
1.26 g/cm3
【Boiling Point】
437.2 °C at 760 mmHg
【Refractive Index】
1.625
【Flash Point】
215.3 °C
【Computed Properties】
Molecular Weight:294.43222 [g/mol]
Molecular Formula:C15H18O2S2
XLogP3-AA:4.1
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:3
Exact Mass:294.074821
MonoIsotopic Mass:294.074821
Topological Polar Surface Area:76.9
Heavy Atom Count:19
Formal Charge:0
Complexity:310
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:3
Effective Rotor Count:4.8
Conformer Sampling RMSD:0.6
CID Conformer Count:64

 

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