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CAS No.: | 35852-81-4 |
---|---|
Name: | 4-Chloro-1-methylpyrazole |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C4H5ClN2 |
Molecular Weight: | 116.55 |
Synonyms: | 4-Chloro-1-methylpyrazole; |
Density: | 1.269 g/cm3 |
Boiling Point: | 169.421 °C at 760 mmHg |
Flash Point: | 56.264 °C |
PSA: | 17.82000 |
LogP: | 1.07350 |
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The 4-Chloro-1-methylpyrazole with the cas number 35852-81-4 is also called 1H-Pyrazole,4-chloro-1-methyl-. The systematic name is 4-chloro-1-methyl-1H-pyrazole. Its molecular formula is C4H5ClN2. This chemical is irritant. While using this chemical, you should be very cautious.
The properties of the chemical are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 62; (8)ACD/KOC (pH 7.4): 62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 29.851 cm3; (15)Molar Volume: 91.864 cm3; (16)Polarizability: 11.834×10-24cm3; (17)Surface Tension: 38.746 dyne/cm; (18)Enthalpy of Vaporization: 38.917 kJ/mol; (19)Vapour Pressure: 2.045 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cnn(C)c1
(2)InChI: InChI=1/C4H5ClN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
(3)InChIKey: PGNUBDXGTOZIHC-UHFFFAOYAB