1-Methylindole-3-acetonitrile supplier

Name
1-Methylindole-3-acetonitrile
EINECS
CAS No. 51584-17-9
Article Data2
CAS DataBase
Density 1.069 g/cm³
Solubility
Melting Point 58-59 °C
Formula C₁₁H₁₀N₂
Boiling Point 354.5 °C at 760 mmHg
Molecular Weight 170.214
Flash Point 168.2 °C
Transport Information
Appearance Yellowish solid or liquid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Indole-3-acetonitrile,1-methyl- (7CI);3-(Cyanomethyl)-1-methylindole;N-Methylindole-3-acetonitrile;
PSA 28.72000
LogP 2.24438

1-Methylindole-3-acetonitrile Specification

The 1-Methylindole-3-acetonitrile is an organic compound with the formula C₁₁H₁₀N₂. The systematic name od this chemical is (1-methyl-1H-indol-3-yl)acetonitrile. With the CAS registry number 51584-17-9, it is also named as 1H-indole-3-acetonitrile, 1-methyl-. It is off-white to light brown solid which is used as pharmaceutical intermediate.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 13; (6)ACD/BCF (pH 7.4): 13; (7)ACD/KOC (pH 5.5): 219; (8)ACD/KOC (pH 7.4): 219; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.591; (13)Molar Refractivity: 53.825 cm³; (14)Molar Volume: 159.273 cm³; (15)Polarizability: 21.338×10^-24 cm³; (16)Surface Tension: 41.079 dyne/cm; (17)Flash Point: 168.203 °C; (18)Enthalpy of Vaporization: 59.956 kJ/mol; (19)Boiling Point: 354.512 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:N#CCc2c1ccccc1n(c2)C
2. InChI:InChI=1/C11H10N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3
3. InChIKey:DHAXZZYQEUESTH-UHFFFAOYAS

Product Name

1-Methylindole-3-acetonitrile

1-Methylindole-3-acetonitrile Specification

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