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50781-87-8

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Basic Information
CAS No.: 50781-87-8
Name: 1-(Cyanomethyl)indoline
Article Data: 7
Cas Database
Molecular Structure:
Molecular Structure of 50781-87-8 (1-(Cyanomethyl)indoline)
Formula: C10H10N2
Molecular Weight: 158.1998
Synonyms: 1-Indolineacetonitrile; 1-(Cyanomethyl)indoline
Density: 1.125 g/cm3
Boiling Point: 319 °C at 760 mmHg
Flash Point: 144.6 °C
PSA: 27.03000
LogP: 1.63768
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Specification

The 1H-Indole-1-acetonitrile, 2,3-dihydro-, with the CAS registry number 50781-87-8, is also known as 2-(Indolin-1-yl)acetonitrile. This chemical's molecular formula is C10H10N2 and molecular weight is 158.1998. Its systematic name is called 2,3-dihydro-1H-indol-1-ylacetonitrile.

Physical properties of 1H-Indole-1-acetonitrile, 2,3-dihydro-: (1)ACD/LogP: 1.26; (2)ACD/LogD (pH 5.5): 1.26; (3)ACD/LogD (pH 7.4): 1.26; (4)ACD/BCF (pH 5.5): 5.33; (5)ACD/BCF (pH 7.4): 5.34; (6)ACD/KOC (pH 5.5): 115.2; (7)ACD/KOC (pH 7.4): 115.41; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.577; (11)Molar Refractivity: 46.62 cm3; (12)Molar Volume: 140.5 cm3; (13)Surface Tension: 47.1 dyne/cm; (14)Density: 1.125 g/cm3; (15)Flash Point: 144.6 °C; (16)Enthalpy of Vaporization: 56.06 kJ/mol; (17)Boiling Point: 319 °C at 760 mmHg; (18)Vapour Pressure: 0.000348 mmHg at 25°C.

Preparation of 1H-Indole-1-acetonitrile, 2,3-dihydro-: this chemical can be prepared by indol-1-yl-acetonitrile. This reaction will need reagent bis(trifluoroacetoxy)borane-THF and solvents tetrahydrofuran, trifluoroacetic acid. The yield is about 73%.

1H-Indole-1-acetonitrile, 2,3-dihydro- can be prepared by indol-1-yl-acetonitrile

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCN2CCc1ccccc12
(2)InChI: InChI=1/C10H10N2/c11-6-8-12-7-5-9-3-1-2-4-10(9)12/h1-4H,5,7-8H2
(3)InChIKey: BRGHGUOTLPIBKE-UHFFFAOYAS