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| CAS No.: | 2769-71-3 |
|---|---|
| Name: | 2,6-DIMETHYLPHENYL ISOCYANIDE |
| Article Data: | 46 |
| Molecular Structure: | |
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| Formula: | C9H9N |
| Molecular Weight: | 131.177 |
| Synonyms: | 2,6-Xylylisocyanide (6CI,7CI,8CI);1-Isocyano-2,6-dimethylbenzene;2,6-Dimethylisocyanobenzene;2,6-Dimethylphenyl isocyanide;2,6-Dimethylphenylisonitrile;2,6-Xylene isonitrile;2,6-Xylyl isonitrile;2-Isocyano-1,3-dimethylbenzene;2-m-Xylyl isocyanide;NSC 141690; |
| EINECS: | 220-459-2 |
| Density: | 0.98 g/cm3 |
| Melting Point: | 72-76 °C (lit.) |
| Boiling Point: | 205.6 °C at 760 mmHg |
| Flash Point: | 74.5 °C |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22 |
| Safety: | 22-36 |
| Transport Information: | UN 2811 |
| PSA: | 0.00000 |
| LogP: | 2.08490 |
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Specification
The Benzene, 2-isocyano-1, 3-dimethyl-, with the CAS registry number 2769-71-3, is also known as 2, 6-Dimethylphenyl isocyanide. It belongs to the product category of Isonitrite. And its EINECS registry number is 220-459-2. This chemical's molecular formula is C9H9N and molecular weight is 131.17. What's more, its IUPAC name is 2-Isocyano-1, 3-dimethylbenzene. In addition, it must be stored in a dry, cool place at 2-8 °C. Besides, this chemical can be used to bind myoglobin.
Physical properties about Benzene, 2-isocyano-1, 3-dimethyl- are: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.5; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 270.25; (6)ACD/BCF (pH 7.4): 270.25; (7)ACD/KOC (pH 5.5): 1915.41; (8)ACD/KOC (pH 7.4): 1915.41; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 45 cm3; (15)Molar Volume: 149 cm3; (16)Polarizability: 17.84×10-24 cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 74.5 °C; (20)Enthalpy of Vaporization: 44.19 kJ/mol; (21)Boiling Point: 205.6 °C at 760 mmHg; (22)Vapour Pressure: 0.247 mmHg at 25 °C.
Preparation of Benzene, 2-isocyano-1, 3-dimethyl-: this chemical is prepared by N-Acetyl-N'-(2, 6-dimethylphenylaminomethylene)hydrazine at ambient temperature. The reaction needs reagent Manganese dioxide and solvent CH2Cl2. The reaction time is 48 hours. The yield is about 65 %.
Uses of Benzene, 2-isocyano-1, 3-dimethyl-: it is used to produce other chemicals. For example, it is used to produce 2-Isothiocyanato-1, 3-dimethyl-benzene by heating. This reaction needs reagents Sulfur, Selenium, Triethylamine. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 1 hour. The yield is about 74 %.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. In addition, it is harmful by inhalation, in contact with skin and if swallowed. Besides, the dust of this chemical can not be breathed. During using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N\c1c(cccc1C)C
(2) InChI: InChI=1/C9H9NO/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
(3) InChIKey: YQLRKXVEALTVCZ-UHFFFAOYAV