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| CAS No.: | 66121-72-0 |
|---|---|
| Name: | 1-Methyl-1H-pyrazole-5-carbonitrile |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C5H5N3 |
| Molecular Weight: | 107.115 |
| Synonyms: | 1H-Pyrazole-5-carbonitrile, 1-methyl-;5-Cyano-1-methylpyrazole; |
| Density: | 1.121 g/cm3 |
| Melting Point: | 23-26 °C(Solv: hexane (110-54-3)) |
| Boiling Point: | 230.218 °C at 760 mmHg |
| Flash Point: | 93.033 °C |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 41.61000 |
| LogP: | 0.29178 |
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- Total:14 Page 1 of 1 1
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Specification
1-Methyl-1H-pyrazole-5-carbonitrile is an organic compound with the formula C5H5N3, and its systematic name is the same with the product name. With the CAS registry number 66121-72-0, it is also named as 1H-Pyrazole-5-carbonitrile, 1-methyl-. In addition, the molecular weight is 107.11.
Physical properties of 1-Methyl-1H-pyrazole-5-carbonitrile are: (1)ACD/LogP: -0.226; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 17.95; (8)ACD/KOC (pH 7.4): 17.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 31.774 cm3; (15)Molar Volume: 95.557 cm3; (16)Polarizability: 12.596×10-24cm3; (17)Surface Tension: 44.0 dyne/cm; (18)Density: 1.121 g/cm3; (19)Flash Point: 93.033 °C; (20)Enthalpy of Vaporization: 46.685 kJ/mol; (21)Boiling Point: 230.218 °C at 760 mmHg; (22)Vapour Pressure: 0.067 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccnn1C
(2)Std. InChI: InChI=1S/C5H5N3/c1-8-5(4-6)2-3-7-8/h2-3H,1H3
(3)Std. InChIKey: WMZMVWZFGUVSTA-UHFFFAOYSA-N