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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenenitrile,3-amino-3-phenyl-
67479-86-1 structure

2-Propenenitrile,3-amino-3-phenyl-

CAS No.:67479-86-1
Molecular Weight:681.95043
Molecular Formula:C35H38N2O3 (isomer)
Names and Identifiers
Synonyms

3-amino-3-phenylprop-2-enenitrile 3-Amino-3-phenylpropenenitrile 3-aminocinnamonitrile 3-Phenyl-3-aminoacrylonitrile

Inchi
InChI=1S/C13H16NO5.C4H6O4S.Hg.3Na/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;5-3(6)1-2(9)4(7)8;;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);2,9H,1H2,(H,5,6)(H,7,8);;;;/q;;4*+1/p-4
Canonical Smiles
COC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg]SC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
Properties
Density
1.521
Boiling Point
675.9°C at 760 mmHg
Refractive Index
n20/D 1.358(lit.)
Flash Point
°C
Safety and Handling
Risk Statements
10-36/37/38
Safety Statements
16-26-36
Transport
UN 1987 3/PG 3
Computational chemical data
  • Molecular Weight:681.95043g/mol
  • Molecular Formula:C35H38N2O3
  • Exact Mass:683.010162
  • Monoisotopic Mass:683.010162
  • Complexity:561
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:193
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
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