Product Name

  • Name

    3-(2-methylpropanoyl)-1H-indole-5-carbonitrile

  • EINECS
  • CAS No. 17380-21-1
  • Density 1.2g/cm3
  • Solubility
  • Melting Point
  • Formula C13H12N2O
  • Boiling Point 420.9°Cat760mmHg
  • Molecular Weight 212.27
  • Flash Point 208.4°C
  • Transport Information
  • Appearance
  • Safety A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 17380-21-1 (3-(2-methylpropanoyl)-1H-indole-5-carbonitrile)
  • Hazard Symbols
  • Synonyms 3-isobutyryl-indole-5-carbonitrile;5-Cyano-3-indolyl isopropyl ketone;3-Isobutyryl-5-cyan-indol;
  • PSA 56.65000
  • LogP 2.87828

5-Cyano-3-indolyl isopropyl ketone Chemical Properties

Molecule structure of 5-Cyano-3-indolyl isopropyl ketone (CAS NO.17380-21-1):

IUPAC Name: 3-(2-Methylpropanoyl)-1H-indole-5-carbonitrile 
Molecular Weight: 212.24718 g/mol
Molecular Formula: C13H12N2O 
Density: 1.2 g/cm3 
Boiling Point: 420.9 °C at 760 mmHg 
Flash Point: 208.4 °C
Index of Refraction: 1.611
Molar Refractivity: 61.41 cm3
Molar Volume: 176.8 cm3
Polarizability: 24.34×10-24 cm3
Surface Tension: 54.6 dyne/cm
Enthalpy of Vaporization: 67.48 kJ/mol
Vapour Pressure: 2.72E-07 mmHg at 25 °C
XLogP3-AA: 2.5
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 5
Exact Mass: 212.094963
MonoIsotopic Mass: 212.094963
Topological Polar Surface Area: 56.6
Heavy Atom Count: 16
Complexity: 328
Canonical SMILES: CC(C)C(=O)C1=CNC2=C1C=C(C=C2)C#N
InChI: InChI=1S/C13H12N2O/c1-8(2)13(16)11-7-15-12-4-3-9(6-14)5-10(11)12/h3-5,7-8,15H,1-2H3
InChIKey of 5-Cyano-3-indolyl isopropyl ketone (CAS NO.17380-21-1): SQGKUEKDQMXGAI-UHFFFAOYSA-N

5-Cyano-3-indolyl isopropyl ketone Toxicity Data With Reference

1.    

ivn-mus LD50:178 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#12039 .

5-Cyano-3-indolyl isopropyl ketone Safety Profile

A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.

5-Cyano-3-indolyl isopropyl ketone Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

5-Cyano-3-indolyl isopropyl ketone Specification

 5-Cyano-3-indolyl isopropyl ketone (CAS NO.17380-21-1) is also named as 3-(2-Methylpropionyl)-5-indolecarbonitrile ; 5-22-06-00348 (Beilstein Handbook Reference) ; BRN 0397205 ; Indole-5-carbonitrile, 3-(2-methylpropionyl)- .

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