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| CAS No.: | 6575-13-9 |
|---|---|
| Name: | 2,6-Dimethylbenzonitrile |
| Molecular Structure: | |
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| Formula: | C9H9N |
| Molecular Weight: | 131.177 |
| Synonyms: | 2,6-Dimethylbenzonitrile;2-Cyano-1,3-dimethylbenzene; |
| EINECS: | 229-503-5 |
| Density: | 0.99 g/cm3 |
| Melting Point: | 88-91 °C |
| Boiling Point: | 228.7 °C at 760 mmHg |
| Flash Point: | 91.9 °C |
| Appearance: | Beige crystalline powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22 |
| Safety: | 36/37/39-26 |
| Transport Information: | 3439 |
| PSA: | 23.79000 |
| LogP: | 2.17508 |
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Specification
The CAS register number of 2,6-Dimethylbenzonitrile is 6575-13-9. It also can be called as 2-Cyano-1,3-dimethylbenzene and the systematic name about this chemical is 2,6-dimethylbenzonitrile. The molecular formula about this chemical is C9H9N and the molecular weight is 131.17. It belongs to the following product categories which include Aromatic Nitriles.
Physical properties about 2,6-Dimethylbenzonitrile are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.58; (4)ACD/BCF (pH 5.5): 53.34; (5)ACD/BCF (pH 7.4): 53.34; (6)ACD/KOC (pH 5.5): 599.6; (7)ACD/KOC (pH 7.4): 599.6; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.525; (11)Molar Refractivity: 40.56 cm3; (12)Molar Volume: 132.2 cm3; (13)Polarizability: 16.08x10-24cm3; (14)Surface Tension: 38.6 dyne/cm; (15)Density: 0.99 g/cm3; (16)Flash Point: 91.9 °C; (17)Enthalpy of Vaporization: 46.53 kJ/mol; (18)Boiling Point: 228.7 °C at 760 mmHg; (19)Vapour Pressure: 0.0725 mmHg at 25 °C. Preparation: this chemical can be prepared by 2,6-dimethylphenyl triflate and hydrocyanic acid; potassium salt. This reaction will need reagent of Zn and solvent of acetonitrile. The reaction needs catalyst of Ni-PPh3. The reaction time is 5 hours with reaction temperature of 80 °C. The yield is about 84%.
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Uses of 2,6-Dimethylbenzonitrile: it can be used to produce 2,6-dimethyl-benzoic acid amide and (Z)-2,6-dimethylbenzamidoxime. This reaction will need reagent of NH2OH*HCl, potassium tert-butoxide and solvent of methanol and toluene. The reaction time is 96 hours with reaction temperature of 75 °C. The yield is about 22%.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contact with skin and if swallowed. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cccc1C)C (2)InChI: InChI=1/C9H9N/c1-7-4-3-5-8
(2)9(7)6-10/h3-5H,1-2H3
(3)InChIKey: QSACPWSIIRFHHR-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3
(5)Std. InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N