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CAS No.: | 74205-51-9 |
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Name: | 2-ETHOXYPHENYLACETONITRILE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C10H11NO |
Molecular Weight: | 161.203 |
Synonyms: | 2-Ethoxybenzylcyanide;(2-ethoxyphenyl)acetonitrile;benzeneacetonitrile, 2-ethoxy-; |
Density: | 1.032 g/cm3 |
Melting Point: | 32-34°C |
Boiling Point: | 269.3 °C at 760 mmHg |
Flash Point: | 112.8 °C |
Hazard Symbols: | Xi |
PSA: | 33.02000 |
LogP: | 2.15138 |
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The Benzeneacetonitrile,2-ethoxy-, with the CAS registry number 74205-51-9, has the systematic name of (2-ethoxyphenyl)acetonitrile. It belongs to the product category of Aromatic Nitriles. And the molecular formula of the chemical is C10H11NO.
The characteristics of Benzeneacetonitrile,2-ethoxy- are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.9; (4)ACD/LogD (pH 7.4): 1.9; (5)ACD/BCF (pH 5.5): 16.25; (6)ACD/BCF (pH 7.4): 16.25; (7)ACD/KOC (pH 5.5): 256.01; (8)ACD/KOC (pH 7.4): 256.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 47.02 cm3; (15)Molar Volume: 156.1 cm3; (16)Polarizability: 18.64×10-24cm3; (17)Surface Tension: 38.3 dyne/cm; (18)Density: 1.032 g/cm3; (19)Flash Point: 112.8 °C; (20)Enthalpy of Vaporization: 50.74 kJ/mol; (21)Boiling Point: 269.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00732 mmHg at 25°C.
Uses of Benzeneacetonitrile,2-ethoxy-: It can react with 1,4-dibromo-butane to produce 1-(2-ethoxy-phenyl)-cyclopentanecarbonitrile. This reaction will need reagent NaOH. The reaction time is 12 hours with temperature of 110-120°C, and the yield is about 50.6%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCc1ccccc1OCC
(2)InChI: InChI=1/C10H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11/h3-6H,2,7H2,1H3
(3)InChIKey: XXLCVIZGVFWXFL-UHFFFAOYAF