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| CAS No.: | 2012-81-9 |
|---|---|
| Name: | 2-(4-CHLOROPHENYL)-3-METHYLBUTYRONITRILE |
| Molecular Structure: | |
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|
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| Formula: | C11H12ClN |
| Molecular Weight: | 193.676 |
| Synonyms: | Butyronitrile,2-(p-chlorophenyl)-3-methyl- (7CI,8CI);2-(4-Chlorophenyl)-3-methylbutyronitrile;2-(p-Chlorophenyl)-3-methylbutyronitrile; |
| EINECS: | 217-935-7 |
| Density: | 1.086 g/cm3 |
| Boiling Point: | 286.1 °C at 760 mmHg |
| Flash Point: | 107.2 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | R36/37/38; R42; R43; R42/43 |
| PSA: | 23.79000 |
| LogP: | 3.60318 |
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Specification
The Benzeneacetonitrile,4-chloro-α-(1-methylethyl)-, with the CAS registry number 2012-81-9, is also known as 2-(p-Chlorophenyl)-3-methylbutyronitrile. Its EINECS registry number is 217-935-7. This chemical's molecular formula is C11H12ClN and molecular weight is 193.67. What's more, both its IUPAC name and systematic name are the same which is called 2-(4-Chlorophenyl)-3-methylbutanenitrile.
Physical properties about Benzeneacetonitrile,4-chloro-α-(1-methylethyl)- are: (1) ACD/LogP: 3.27; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.27; (4) ACD/LogD (pH 7.4): 3.27; (5) ACD/BCF (pH 5.5): 180.03; (6) ACD/BCF (pH 7.4): 180.03; (7) ACD/KOC (pH 5.5): 1432.13; (8) ACD/KOC (pH 7.4): 1432.13; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.523; (14) Molar Refractivity: 54.47 cm3; (15) Molar Volume: 178.2 cm3; (16) Surface Tension: 38.3 dyne/cm; (17) Density: 1.086 g/cm3; (18)Flash Point: 107.2 °C; (19) Enthalpy of Vaporization: 52.52 kJ/mol; (20) Boiling Point: 286.1 °C at 760 mmHg; (21) Vapour Pressure: 0.00269 mmHg at 25 °C.
Preparation of Benzeneacetonitrile,4-chloro-α-(1-methylethyl)-: this chemical can be prepared by Benzyl chloride cyanide with (CH3)2CHBr.This reaction needs reagent NaOH at temperature of 50-57 °C. The reaction time is 8 hours. The yield is 89 %.
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Uses of Benzeneacetonitrile,4-chloro-α-(1-methylethyl)-: (1) it is used as intermediates; (2) it is used to produce Fenvalerate and Brofenvalerate.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)C(C#N)C(C)C
(2) InChI: InChI=1/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3
(3) InChIKey: RBGSZIRWNWQDOK-UHFFFAOYAP