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1001757-50-1

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Basic Information
CAS No.: 1001757-50-1
Name: 1-(2-Chloro-4-fluorobenzyl)pyrazol-3-ylamine
Article Data: 1
Molecular Structure:
Molecular Structure of 1001757-50-1 (1-(2-Chloro-4-fluorobenzyl)pyrazol-3-ylamine)
Formula: C10H9ClFN3
Molecular Weight: 225.653
Synonyms: 1H-Pyrazol-3-amine, 1-[(2-chloro-4-fluorophenyl)methyl]-;3-Amino-1-(2-chloro-4-fluorobenzyl)pyrazole;1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-ylamine;
Density: 1.4 g/cm3
Boiling Point: 396.4 °C at 760 mmHg
Flash Point: 193.6 °C
PSA: 43.84000
LogP: 2.88730
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Specification

The 1-(2-Chloro-4-fluorobenzyl)pyrazol-3-ylamine, with the CAS registry number 1001757-50-1, is also known as 3-Amino-1-(2-chloro-4-fluorobenzyl)pyrazole. This chemical's molecular formula is C10H9ClFN3 and molecular weight is 225.65. What's more, its systematic name is 1-(2-chloro-4-fluorobenzyl)-1H-pyrazol-3-amine. 

Physical properties of 1-(2-Chloro-4-fluorobenzyl)pyrazol-3-ylamine are: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 1.98; (6)ACD/BCF (pH 7.4): 2.02; (7)ACD/KOC (pH 5.5): 56.35; (8)ACD/KOC (pH 7.4): 57.49; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 56.92 cm3; (15)Molar Volume: 161 cm3; (16)Polarizability: 22.56×10-24cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 193.6 °C; (20)Enthalpy of Vaporization: 64.67 kJ/mol; (21)Boiling Point: 396.4 °C at 760 mmHg; (22)Vapour Pressure: 1.71E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(Cl)c(cc1)Cn2nc(cc2)N
(2)InChI: InChI=1S/C10H9ClFN3/c11-9-5-8(12)2-1-7(9)6-15-4-3-10(13)14-15/h1-5H,6H2,(H2,13,14)
(3)InChIKey: BNXVCDZOLBAURI-UHFFFAOYSA-N