Product Name

  • Name

    3-Indoleacetonitrile

  • EINECS 212-232-1
  • CAS No. 771-51-7
  • Article Data56
  • CAS DataBase
  • Density 1.219 g/cm3
  • Solubility
  • Melting Point 33-36 ºC (lit.)
  • Formula C10H8N2
  • Boiling Point 374.1 ºC at 760 mmHg
  • Molecular Weight 156.187
  • Flash Point 127.6 ºC
  • Transport Information
  • Appearance off-white crystal
  • Safety 36/37
  • Risk Codes 20/21/22
  • Molecular Structure Molecular Structure of 771-51-7 (3-Indoleacetonitrile)
  • Hazard Symbols IrritantXi,HarmfulXn
  • Synonyms NSC 523272;Indole-3-acetonitrile(8CI);(1H-Indol-3-yl)acetonitrile;3-(Cyanomethyl)indole;3-Cyanomethyl-1H-indole;3-Indolylacetonitrile;IAN;Indoleacetonitrile;Indolylacetonitrile;1H-Indole-3-acetonitrile;
  • PSA 39.58000
  • LogP 2.23398

3-Indoleacetonitrile Consensus Reports

Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.

3-Indoleacetonitrile Specification

The 3-Indolylacetonitrile, with the CAS registry number 771-51-7, has the IUPAC name of 2-(1H-indol-3-yl)acetonitrile. For being a kind of clear yellow-brown to brown liquid after melting, its product categories are including indole derivative; Indoles and derivatives; Pyrroles & Indoles; Indoles; Simple Indoles; Pyrroles & Indoles. This chemical is usually used in organic synthesis.

The characteristics of this chemical are as follows:(1)#H bond acceptors: 2; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 28.72; (5)Index of Refraction: 1.672; (6)Molar Refractivity: 47.99 cm3; (7)Molar Volume: 128 cm3; (8)Polarizability: 19.02 ×10-24 cm3; (9)Surface Tension: 59.4 dyne/cm; (10)Density: 1.219 g/cm3; (11)Flash Point: 127.6 °C; (12)Enthalpy of Vaporization: 62.15 kJ/mol; (13)Boiling Point: 374.1 °C at 760 mmHg; (14)Vapour Pressure: 8.55E-06 mmHg at 25°C; (15)Exact Mass: 156.068748; (16)MonoIsotopic Mass: 156.068748; (17)Topological Polar Surface Area: 39.6; (18)Heavy Atom Count: 12; (19)Complexity: 203.

When you are dealing with this chemical, you should be very careful. For being a kind of irritant chemical, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing and gloves. If by inhalation, in contact with skin and if swallowed, it will be harmful.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC#N
(2)InChI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
(3)InChIKey: DMCPFOBLJMLSNX-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,
rat LD50 subcutaneous 255mg/kg (255mg/kg) BEHAVIORAL: COMA Food and Cosmetics Toxicology. Vol. 18, Pg. 159, 1980.
 

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