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Home> Encyclopedia > Hot Product Listed 5   > (5α,8α,9α)-5,8,9,10-Tetrahydro-5,9-methanobenzocycloocten-
3576-75-8 structure

(5α,8α,9α)-5,8,9,10-Tetrahydro-5,9-methanobenzocycloocten-

CAS No.:3576-75-8
Molecular Weight:306.409
Molecular Formula:C6H6N2O2S (isomer)
Names and Identifiers
Synonyms

5,9-Methanobenzocycloocten-8-amine,5,8,9,10-tetrahydro-, hydrochloride, (5α,8α,9α)- (9CI)

Inchi
InChI=1S/C20H22N2O/c23-18-19(16-7-3-1-4-8-16)11-21-13-20(18,14-22(12-19)15-21)17-9-5-2-6-10-17/h1-10,18,23H,11-15H2
InChkey
NFNGKXBNQGZQFD-UHFFFAOYSA-N
Canonical Smiles
C1C2(CN3CC(C2O)(CN1C3)C4=CC=CC=C4)C5=CC=CC=C5
Properties
Boiling Point
353.8°C at 760 mmHg
Refractive Index
1.702
Flash Point
103.1°C
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:306.409g/mol
  • Molecular Formula:C6H6N2O2S
  • Compound Is Canonicalized:True
  • Exact Mass:306.173
  • Monoisotopic Mass:306.173
  • Complexity:401
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:26.7A^2
  • Heavy Atom Count:23
  • 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: AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8eLFiAAAAAAABQAAAHgAACAAADhThmAYxAIMAAgCA AiBCAAACAAAgAAAIiAAIAIiIMCKA0RGEYAAuwAOIiAeQwOAPgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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