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| CAS No.: | 3508-98-3 |
|---|---|
| Name: | Benzeneacetonitrile, α-butyl- |
| Article Data: | 39 |
| Molecular Structure: | |
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|
|
| Formula: | C12H15N |
| Molecular Weight: | 173.258 |
| Synonyms: | Hexanenitrile,2-phenyl- (6CI,7CI,8CI);1-Cyano-1-phenylpentane;2-Phenylcapronitrile;2-Phenylhexanenitrile;2-Phenylhexanonitrile;Butylphenylacetonitrile;NSC 41712;α-Butylbenzeneacetonitrile;α-Phenylcaprononitrile; |
| EINECS: | 423-460-8 |
| Density: | 0.949 g/cm3 |
| Boiling Point: | 272.8 °C at 760 mmHg |
| Flash Point: | 121.9 °C |
| Solubility: | 37.7mg/L at 20℃ |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 22-50/53 |
| Safety: | 23-60-61 |
| PSA: | 23.79000 |
| LogP: | 3.48398 |
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Specification
The Benzeneacetonitrile, α-butyl-, with the CAS registry number 3508-98-3, is also known as α-Butylbenzeneacetonitrile. This chemical's molecular formula is C12H15N and molecular weight is 173.25. What's more, its systematic name is 2-phenylhexanenitrile. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties of Benzeneacetonitrile, α-butyl- are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/BCF (pH 5.5): 222.19; (5)ACD/KOC (pH 5.5): 1664.92; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.506; (11)Molar Refractivity: 54.24 cm3; (12)Molar Volume: 182.4 cm3; (13)Surface Tension: 37 dyne/cm; (14)Density: 0.949 g/cm3; (15)Flash Point: 121.9 °C; (16)Enthalpy of Vaporization: 51.11 kJ/mol; (17)Boiling Point: 272.8 °C at 760 mmHg; (18)Vapour Pressure: 0.00595 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylacetonitrile, 1-bromo-butane at the temperature of 15 °C. This reaction will need reagent NaH and solvent dimethylformamide with the reaction time of 12 hours. It's a reaction of alkylation. The yield is about 82%.
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Uses of Benzeneacetonitrile, α-butyl-: it can be used to produce 2-butyl-2-phenyl-pentanedinitrile by heating. It will need reagent trimethylbenzylammoniumhydroxide (Triton B) and solvent dioxane, methanol with the reaction time of 15 hours. The yield is about 39%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation. It is very toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). This material and its container must be disposed of as hazardous waste. It should be avoided releasing to the environment just refering to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(C#N)C1=CC=CC=C1
(2)InChI: InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3
(3)InChIKey: OTERUZJEJFMEEB-UHFFFAOYSA-N