1H-Indole-3-propanenitrile,b-oxo- supplier

Name
3-(1H-INDOL-3-YL)-3-OXO-PROPIONITRILE
EINECS
CAS No. 20356-45-0
Article Data38
CAS DataBase
Density 1.285 g/cm³
Solubility
Melting Point 241°C
Formula C₁₁H₈N₂O
Boiling Point 447.2 °C at 760 mmHg
Molecular Weight 184.197
Flash Point 224.3 °C
Transport Information
Appearance Solid
Safety 26-45
Risk Codes 25-36
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Indol-3-yl-3-oxopropanenitrile;3-(1H-Indol-3-yl)-3-oxo-propionitrile;3-Cyanoacetylindole;
PSA 56.65000
LogP 2.26428

1H-Indole-3-propanenitrile,b-oxo- Specification

The 1H-Indole-3-propanenitrile,b-oxo-, with the CAS registry number 20356-45-0, is also known as 3-(Cyanoacetyl)indole. It belongs to the product categories of Heterocyclic Compounds; Heterocycles; Indole Derivatives; Intermediates. This chemical's molecular formula is C₁₁H₈N₂O and molecular weight is 184.19. What's more, its IUPAC name is 3-(1H-indol-3-yl)-3-oxopropanenitrile. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.

Physical properties of 1H-Indole-3-propanenitrile,b-oxo- are: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 45.79 Å²; (7)Index of Refraction: 1.663; (8)Molar Refractivity: 53.1 cm³; (9)Molar Volume: 143.2 cm³; (10)Polarizability: 21.05×10^-24cm³; (11)Surface Tension: 63.1 dyne/cm; (12)Density: 1.285 g/cm³; (13)Flash Point: 224.3 °C; (14)Enthalpy of Vaporization: 70.55 kJ/mol; (15)Boiling Point: 447.2 °C at 760 mmHg; (16)Vapour Pressure: 3.43E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)c2c1ccccc1nc2
(2)Std. InChI: InChI=1S/C11H8N2O/c12-6-5-11(14)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5H2
(3)Std. InChIKey: KSKBLDDGNWKWKN-UHFFFAOYSA-N

Product Name

3-(1H-INDOL-3-YL)-3-OXO-PROPIONITRILE

1H-Indole-3-propanenitrile,b-oxo- Specification

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