1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo- supplier

Name
1-CYANOACETYL-3,5-DIMETHYLPYRAZOLE
EINECS
CAS No. 36140-83-7
Article Data10
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point 116-119°C
Formula C₈H₉N₃O
Boiling Point 331.4 °C at 760 mmHg
Molecular Weight 163.179
Flash Point 154.2 °C
Transport Information
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Cyanoacetyl-3,5-dimethylpyrazole;3-(3,5-Dimethylpyrazolyl)-3-oxopropanenitrile;3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropanenitrile;
PSA 58.68000
LogP 1.05378

1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo- Specification

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%.

1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo- can be prepared by 3,5-dimethyl-1H-pyrazole and cyanoacetic acid at the ambient temperature

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%.

1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo- can be used to produce N-(2-benzothiazolyl)cyanoacetamide by heating

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

Product Name

1-CYANOACETYL-3,5-DIMETHYLPYRAZOLE

1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo- Specification

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