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| CAS No.: | 22364-68-7 |
|---|---|
| Name: | 2-Methylbenzyl cyanide |
| Molecular Structure: | |
|
|
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| Formula: | C9H9N |
| Molecular Weight: | 131.177 |
| Synonyms: | 2-Methyl benzyl Cyanide;2-Methylbezeneacetonitrile;2-Methylphenylacetonitrile;2-Tolylacetonitrile;Acetonitrile, o-tolyl-; |
| EINECS: | 244-937-5 |
| Density: | 0.994 g/cm3 |
| Melting Point: | 58 - 59oC |
| Boiling Point: | 244 °C at 760 mmHg |
| Flash Point: | 111.3 °C |
| Solubility: | soluble in benzene, ethyl ether, ethanol |
| Appearance: | clear colorless to orange-reddish liquid |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37-37/39-27-26 |
| Transport Information: | UN 3439 |
| PSA: | 23.79000 |
| LogP: | 2.06108 |
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Specification
The Benzeneacetonitrile,2-methyl-, with the CAS registry number 22364-68-7, is also known as 2-methyl-benzeneacetonitril. It belongs to Aromatic Nitriles. Its EINECS number is 244-937-5. This chemical's molecular formula is C9H9N and molecular weight is 131.17. What's more, its IUPAC name is called 2-(2-methylphenyl)acetonitrile.
Physical properties of Benzeneacetonitrile,2-methyl- are: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 23.79 Å2; (9)Index of Refraction: 1.526; (10)Molar Refractivity: 40.54 cm3; (11)Molar Volume: 131.9 cm3; (12)Surface Tension: 39 dyne/cm; (13)Density: 0.994 g/cm3; (14)Flash Point: 111.3 °C; (15)Enthalpy of Vaporization: 48.1 kJ/mol; (16)Boiling Point: 244 °C at 760 mmHg; (17)Vapour Pressure: 0.0311 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-chloromethyl-2-methyl-benzene, hydrocyanic acid, sodium salt by heating. This reaction will need reagent PEG-400 and solvent acetonitrile. The yield is about 90%.
Uses of Benzeneacetonitrile,2-methyl-: it can be used to produce 2-methyl-phenethylamine by heating. It will need reagent aluminium oxide, lithium tetrahydridoaluminate and solvent diethyl ether with the reaction time 1.0 hour. The yield is about 93%.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you should wear suitable gloves and eye/face protection. You should wear suitable protective clothing and gloves. You should take off immediately all contaminated clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1=CC=CC=C1CC#N
(2)InChI: InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
(3)InChIKey: WMGVPDQNPUQRND-UHFFFAOYSA-N