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1,4-bis(2-bromocyclohexyl)piperazine-2,5-dione structure
1,4-bis(2-bromocyclohexyl)piperazine-2,5-dione structure

1,4-bis(2-bromocyclohexyl)piperazine-2,5-dione

Iupac Name:3-chloropropyl(trimethoxy)silane
CAS No.:2530-87-2
Molecular Weight:198.718
1. Names and Identifiers
1.1 Name
1,4-bis(2-bromocyclohexyl)piperazine-2,5-dione
1.2 Synonyms

AC1L7PMW DTXSID80320839 nsc365339

1.3 CAS No.
2530-87-2
1.4 CID
62449
1.5 Molecular Formula
C17H13F4IN2O2 (isomer)
1.6 Inchi
InChI=1S/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3
1.7 InChkey
OXYZDRAJMHGSMW-UHFFFAOYSA-N
1.8 Canonical Smiles
CO[Si](CCCCl)(OC)OC
1.9 Isomers Smiles
CO[Si](CCCCl)(OC)OC
2. Properties
3.1 Melting Point
-50°C
3.2 Vapour
0.585mmHg at 25°C
3.3 Refractive Index
1.419-1.421
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
UN 1993
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:198.718g/mol
  • Molecular Formula:C17H13F4IN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:198.0478986
  • Monoisotopic Mass:198.0478986
  • Complexity:89.6
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.7
  • Heavy Atom Count:11
  • 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
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