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| CAS No.: | 17380-19-7 |
|---|---|
| Name: | 3-acetyl-indole-5-carbonitrile |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C11H8N2O |
| Molecular Weight: | 184.197 |
| Synonyms: | 5-cyano-3-acetylindole;5-Cyano-3-indolylmethyl ketone;3-acetyl-indole-5-carbonitrile;INDOLE-5-CARBONITRILE,3-ACETYL;3-Acetyl-5-cyan-indol; |
| Density: | 1.28g/cm3 |
| Boiling Point: | 418°Cat760mmHg |
| Flash Point: | 206.6°C |
| Safety: | A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx. |
| PSA: | 56.65000 |
| LogP: | 2.24218 |
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Chemistry
Molecule structure of 5-Cyano-3-indolylmethyl ketone (CAS NO.17380-19-7):
IUPAC Name: 3-Acetyl-1H-indole-5-carbonitrile
Molecular Weight: 184.19402 g/mol
Molecular Formula: C11H8N2O
Density: 1.28 g/cm3
Boiling Point: 418 °C at 760 mmHg
Flash Point: 206.6 °C
Index of Refraction: 1.647
Molar Refractivity: 52.17 cm3
Molar Volume: 143.5 cm3
Polarizability: 20.68×10-24 cm3
Surface Tension: 62 dyne/cm
Enthalpy of Vaporization: 67.15 kJ/mol
Vapour Pressure: 3.38E-07 mmHg at 25 °C
XLogP3: 1.8
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Tautomer Count: 5
Exact Mass: 184.063663
MonoIsotopic Mass: 184.063663
Topological Polar Surface Area: 56.6
Heavy Atom Count: 14
Complexity: 291
Canonical SMILES: CC(=O)C1=CNC2=C1C=C(C=C2)C#N
InChI: InChI=1S/C11H8N2O/c1-7(14)10-6-13-11-3-2-8(5-12)4-9(10)11/h2-4,6,13H,1H3
InChIKey of 5-Cyano-3-indolylmethyl ketone (CAS NO.17380-19-7): OZQLJNFXIPOLHE-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | ivn-mus LD50:32 mg/kg | CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#12036 . |
Safety Profile
A poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
5-Cyano-3-indolylmethyl ketone (CAS NO.17380-19-7) is also named as 3-Acetylindole-5-carbonitrile ; 5-22-06-00327 (Beilstein Handbook Reference) ; BRN 0391186 ; Indole-5-carbonitrile, 3-acetyl- .