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| CAS No.: | 66121-71-9 |
|---|---|
| Name: | 1H-Pyrazole-4-carbonitrile,1-methyl-(9CI) |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C5H5N3 |
| Molecular Weight: | 107.115 |
| Synonyms: | 1-Methylpyrazole-4-carbonitrile; |
| Density: | 1.121 g/cm3 |
| Melting Point: | 60 °C(Solv: cyclohexane (110-82-7)) |
| Boiling Point: | 230.218 °C at 760 mmHg |
| Flash Point: | 93.033 °C |
| PSA: | 41.61000 |
| LogP: | 0.29178 |
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Specification
The 4-Cyano-1-methylpyrazole, with the CAS registry number of 66121-71-9, is also known as 1-Methylpyrazole-4-carbonitrile. It belongs to the product category of Nitrile. This chemical's molecular formula is C5H5N3 and molecular weight is 107.116. What's more, its systematic name is 1-Methyl-1H-pyrazole-4-carbonitrile.
Physical properties about the 4-Cyano-1-methylpyrazole are: (1)ACD/LogP: -0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 14; (6)ACD/KOC (pH 7.4): 14; (7)#H bond acceptors: 3; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 41.61 Å2; (11)Index of Refraction: 1.579; (12)Molar Refractivity: 31.774 cm3; (13)Molar Volume: 95.557 cm3; (14)Surface Tension: 44.008 dyne/cm; (15)Density: 1.121 g/cm3; (16)Flash Point: 93.033 °C; (17)Enthalpy of Vaporization: 46.685 kJ/mol; (18)Boiling Point: 230.218 °C at 760 mmHg; (19)Vapour Pressure: 0.067 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cnn(C)c1
(2) InChI: InChI=1/C5H5N3/c1-8-4-5(2-6)3-7-8/h3-4H,1H3
(3) InChIKey: NIBQNKBEGIMBSV-UHFFFAOYAZ