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100553-83-1

Basic Information
CAS No.: 100553-83-1
Name: 2-(4-Chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazole-3-one
Article Data: 26
Molecular Structure:
Molecular Structure of 100553-83-1 (2-(4-Chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazole-3-one)
Formula: C10H9FN2O
Molecular Weight: 192.193
Synonyms: 3H-pyrazol-3-one, 2-(4-fluorophenyl)-2,4-dihydro-5-methyl-;
Density: 1.26 g/cm3
Melting Point: 148-149 °C
Boiling Point: 351.3 °C at 760 mmHg
Flash Point: 166.3 °C
PSA: 32.67000
LogP: 1.43890
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Specification

The 1-(4-Fluorophenyl)-3-methyl-2-pyrazolin-5-one with the cas number 100553-83-1 is also called 3H-pyrazol-3-one, 2-(4-fluorophenyl)-2,4-dihydro-5-methyl-. The systematic name is 2-(4-fluorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one. Its molecular formula is C10H9FN2O.

The properties of the chemical are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 32.67 Å2; (7)Index of Refraction: 1.59; (8)Molar Refractivity: 51.07 cm3; (9)Molar Volume: 151.3 cm3; (10)Polarizability: 20.24×10-24cm3; (11)Surface Tension: 41 dyne/cm; (12)Enthalpy of Vaporization: 59.6 kJ/mol; (13)Vapour Pressure: 4.15×10-5 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc2ccc(N1/N=C(\CC1=O)C)cc2
(2)InChI: InChI=1/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
(3)InChIKey: VJVFAPBCFDWAEX-UHFFFAOYAK