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Home> Hot Product Listed P   > Pyrene, hexadecahydro-
1184953-71-6 structure

Pyrene, hexadecahydro-

Iupac Name:1-(benzenesulfonyl)-5-(bromomethyl)indole
CAS No.:1184953-71-6
Molecular Weight:350.23g/mol
Molecular Formula:O8P2RB3TB (isomer)
Names and Identifiers
Synonyms

1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene Hexadecahydropyrene Hexadecahydropyrene (mixture of isomers) Hexadecahydropyrene 95% NSC 66453 Perhydropyrene pyrene,hexadecahydro-

Inchi
InChI=1S/C15H12BrNO2S/c16-11-12-6-7-15-13(10-12)8-9-17(15)20(18,19)14-4-2-1-3-5-14/h1-10H,11H2
InChkey
WEPKKLRCOPTNLP-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=CC(=C3)CBr
Properties
Density
1.38
Boiling Point
438.042°C at 760 mmHg
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:350.23g/molg/mol
  • Molecular Formula:O8P2RB3TB
  • Compound Is Canonicalized:True
  • Exact Mass:348.977
  • Monoisotopic Mass:348.977
  • Complexity:428
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:47.4A^2
  • Heavy Atom Count:20
  • 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: AAADccByMABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHARAQAABTAjBXgQ8wfIIEAKg AzRnRHDCgDAxAiAI2Dg4ZLgIIOLAkZGEIAhggADIyBcQgMAOCAACAAACAAAQAAQAAAQAAAAAAAAA AA==
 
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