CAS No.76397-72-3,3-(Cyanoacetyl)-2-methylindole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76397-72-3
Name:	3-(Cyanoacetyl)-2-methylindole
Article Data:	10

Formula:	C₁₂H₁₀N₂O
Molecular Weight:	198.224
Synonyms:	3-(2-Methyl-1H-indol-3-yl)-3-oxo-propanenitrile;
Density:	1.242 g/cm³
Melting Point:	184 °C
Boiling Point:	445.5 °C at 760 mmHg
Flash Point:	223.2 °C
Hazard Symbols:	Xi
PSA:	56.65000
LogP:	2.57268

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Specification

The 3-(Cyanoacetyl)-2-methylindole, with the CAS registry number 76397-72-3, is also known as 1H-indole-3-propanenitrile, 2-methyl-β-oxo-. This chemical's molecular formula is C₁₂H₁₀N₂O and molecular weight is 198.22. What's more, its systematic name is 3-(2-Methyl-1H-indol-3-yl)-3-oxopropanenitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 3-(Cyanoacetyl)-2-methylindole are: (1)ACD/LogP: 1.82; (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: 1.646; (8)Molar Refractivity: 57.92 cm³; (9)Molar Volume: 159.5 cm³; (10)Polarizability: 22.96×10^-24 cm³; (11)Surface Tension: 58.6 dyne/cm; (12)Density: 1.242 g/cm³; (13)Flash Point: 223.2 °C; (14)Enthalpy of Vaporization: 70.35 kJ/mol; (15)Boiling Point: 445.5 °C at 760 mmHg; (16)Vapour Pressure: 3.93E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCC(=O)c2c1ccccc1nc2C
(2) InChI: InChI=1/C12H10N2O/c1-8-12(11(15)6-7-13)9-4-2-3-5-10(9)14-8/h2-5,14H,6H2,1H3
(3) InChIKey: WUECABRAWUKURJ-UHFFFAOYAH