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| CAS No.: | 111493-52-8 |
|---|---|
| Name: | 5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C5H4ClN3 |
| Molecular Weight: | 141.56 |
| Synonyms: | 5-chloro-1-methyl-1H-pyrazole-4-carbonitrile |
| Density: | 1.348 g/cm3 |
| Melting Point: | 63-64 oC |
| Boiling Point: | 270.437 °C at 760 mmHg |
| Flash Point: | 117.356 °C |
| PSA: | 41.61000 |
| LogP: | 0.94518 |
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- Total:13 Page 1 of 1 1
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Specification
This chemical is called 5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile, and its CAS registry number is 111493-52-8. With the molecular formula of C5H4ClN3, its molecular weight is 141.56.
Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 0.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29; (8)ACD/KOC (pH 7.4): 29; (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: 1.61; (14)Molar Refractivity: 36.375 cm3; (15)Molar Volume: 104.981 cm3; (16)Polarizability: 14.42×10-24cm3; (17)Surface Tension: 47.064 dyne/cm; (18)Density: 1.348 g/cm3; (19)Flash Point: 117.356 °C; (20)Enthalpy of Vaporization: 50.862 kJ/mol; (21)Boiling Point: 270.437 °C at 760 mmHg; (22)Vapour Pressure: 0.007 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1cnn(C)c1Cl
2.InChI: InChI=1/C5H4ClN3/c1-9-5(6)4(2-7)3-8-9/h3H,1H3
3.InChIKey: ALYKYQFBPPPPMI-UHFFFAOYAY