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