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Home> Hot Product Listed P   > Propanenitrile,3-(tricyclo[3.3.1.13,7]dec-1-ylamino)-
23292-93-5 structure

Propanenitrile,3-(tricyclo[3.3.1.13,7]dec-1-ylamino)-

Iupac Name:zinc;4-methylbenzoate
CAS No.:23292-93-5
Molecular Weight:335.664
Molecular Formula:C40H40N6O2 (isomer)
Names and Identifiers
Synonyms

3-(Adamantylamino)propionitrile Propionitrile,3-(1-adamantylamino)- (8CI)

Inchi
InChI=1S/2C8H8O2.Zn/c2*1-6-2-4-7(5-3-6)8(9)10;/h2*2-5H,1H3,(H,9,10);/q;;+2/p-2
InChkey
RYOLIMKPFQALMC-UHFFFAOYSA-L
Canonical Smiles
CC1=CC=C(C=C1)C(=O)[O-].CC1=CC=C(C=C1)C(=O)[O-].[Zn+2]
Properties
Boiling Point
216.9°Cat760mmHg
Vapour
0.00248mmHg at 25°C
Flash Point
°C
Reach Info
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

Computational chemical data
  • Molecular Weight:335.664g/mol
  • Molecular Formula:C40H40N6O2
  • Compound Is Canonicalized:True
  • Exact Mass:334.018
  • Monoisotopic Mass:334.018
  • Complexity:118
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.3A^2
  • Heavy Atom Count:21
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADccB4OAAAAAACAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADACAmAAyCIAAAACI AiDSCAACAAAkAAAIiAEACMgIJjKAFRCAMQAkwAEIiYeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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