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5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile

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Name

5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile

EINECS N/A
CAS No. 111493-52-8 Density 1.348 g/cm3
PSA 41.61000 LogP 0.94518
Solubility N/A Melting Point 63-64 oC
Formula C5H4ClN3 Boiling Point 270.437 °C at 760 mmHg
Molecular Weight 141.56 Flash Point 117.356 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 111493-52-8 (5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile) Hazard Symbols N/A
Synonyms

5-chloro-1-methyl-1H-pyrazole-4-carbonitrile

Article Data 5

5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile 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

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