Products Categories
CAS No.: | 111198-08-4 |
---|---|
Name: | 1H-Benzotriazole-1-acetonitrile |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C8H6N4 |
Molecular Weight: | 158.162 |
Synonyms: | Benzotriazol-1-ylacetonitrile;2-(1H-Benzotriazol-1-yl)acetonitrile;2-(1H-1,2,3-Benzotriazol-1-yl)acetonitrile;1H-1,2,3-benzotriazole-1-acetonitrile; |
Density: | 1.3 g/cm3 |
Melting Point: | 84-89 °C(lit.) |
Boiling Point: | 370.1 °C at 760 mmHg |
Flash Point: | 177.6 °C |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36 |
PSA: | 54.50000 |
LogP: | 0.95488 |
What can I do for you?
Get Best Price
The CAS registry number of 1H-Benzotriazole-1-acetonitrile is 111198-08-4. The IUPAC name is 1H-benzotriazol-1-ylacetonitrile. In addition, the molecular formula is C8H6N4 and the molecular weight is 158.16. It belongs to the classes of C-C Bond Formation; Others; Synthetic Reagents. In addition, it must be stored in airtight containers and placed in a dry and cool place.
Physical properties about 1H-Benzotriazole-1-acetonitrile are: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 54.5 Å2; (7)Index of Refraction: 1.689; (8)Molar Refractivity: 46.29 cm3; (9)Molar Volume: 121.2 cm3; (10)Polarizability: 18.35×10-24 cm3; (11)Surface Tension: 57.8 dyne/cm; (12)Density: 1.3 g/cm3; (13)Flash Point: 177.6 °C; (14)Enthalpy of Vaporization: 61.69 kJ/mol; (15)Boiling Point: 370.1 °C at 760 mmHg; (16)Vapour Pressure: 1.13E-05 mmHg at 25 °C.
Preparation of 1H-Benzotriazole-1-acetonitrile: this chemical can be prepared by 1-Chloromethyl-1H-benzotriazole and Hydrocyanic acid. The reaction needs reagent dimethylsulfoxide. The reaction time is 18 hours at ambient temperature. And the yield is about 49 %.
Uses of 1H-Benzotriazole-1-acetonitrile: it can be used to produce 2-Benzotriazol-1-yl-acetamide. This reaction will need reagents K2CO3*1.5H2O, 30percent H2O2 and solvent dimethylsulfoxide. The yield is about 93 %.
When you are using this chemical, please be cautious about it as the following:
Iit is irritating to eyes, respiratory system and skin. In addition, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing. 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#CCn2nnc1ccccc12
(2) InChI: InChI=1/C8H6N4/c9-5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,6H2
(3) InChIKey: DIFOLZGBHRDEFT-UHFFFAOYAP