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CAS No.: | 36140-83-7 |
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Name: | 1-CYANOACETYL-3,5-DIMETHYLPYRAZOLE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C8H9N3O |
Molecular Weight: | 163.179 |
Synonyms: | 1-Cyanoacetyl-3,5-dimethylpyrazole;3-(3,5-Dimethylpyrazolyl)-3-oxopropanenitrile;3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile; |
Density: | 1.16 g/cm3 |
Melting Point: | 116-119°C |
Boiling Point: | 331.4 °C at 760 mmHg |
Flash Point: | 154.2 °C |
Safety: | 22-24/25 |
PSA: | 58.68000 |
LogP: | 1.05378 |
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The 1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo-, with the CAS registry number 36140-83-7, is also known as 1-Cyanoacetyl-3,5-dimethylpyrazole. This chemical's molecular formula is C8H9N3O and molecular weight is 163.18. What's more, its systematic name is 3-(3,5-dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile. When you are using this chemical, please be cautious about it. Do not breathe dust. What's more, you should avoid contact with skin and eyes.
Physical properties of 1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo- are: (1)ACD/LogP: 0.93; (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: 58.68 Å2; (7)Index of Refraction: 1.572; (8)Molar Refractivity: 46.26 cm3; (9)Molar Volume: 140.5 cm3; (10)Polarizability: 18.34×10-24cm3; (11)Surface Tension: 43 dyne/cm; (12)Density: 1.16 g/cm3; (13)Flash Point: 154.2 °C; (14)Enthalpy of Vaporization: 57.41 kJ/mol; (15)Boiling Point: 331.4 °C at 760 mmHg; (16)Vapour Pressure: 0.000156 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-dimethyl-1H-pyrazole and cyanoacetic acid at the ambient temperature. This reaction will need reagent dicyclohexylcarbodiimide. The yield is about 69%.
Uses of 1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo-: it can be used to produce N-(2-benzothiazolyl)cyanoacetamide by heating. It will need reagent toluene with the reaction time of 4 hours. The yield is about 91%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(n1nc(cc1C)C)CC#N
(2)Std. InChI: InChI=1S/C8H9N3O/c1-6-5-7(2)11(10-6)8(12)3-4-9/h5H,3H2,1-2H3
(3)Std. InChIKey: DDWZYWSLHBDVGR-UHFFFAOYSA-N