CAS No.135319-73-2,(2RS,3SR)-1-[3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl]-1H-1,2,4-triazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	135319-73-2
Name:	(2RS,3SR)-1-[3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl]-1H-1,2,4-triazole
Article Data:	4

Formula:	C₁₇H₁₃ClFN₃O
Molecular Weight:	329.761
Synonyms:	1H-1,2,4-Triazole,1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiranyl]methyl]- (9CI);(2RS,3SR)-1-[3-(2-chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl]-1H-1,2,4-triazole;1-{[3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl}-1H-1,2,4-triazole;1H-1,2,4-Triazole, 1-((3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiranyl)methyl)-, cis-(±)-;
EINECS:	603-915-9
Density:	1.39 g/cm³
Boiling Point:	463.1 °C at 760 mmHg
Flash Point:	233.9 °C
Appearance:	solid
Hazard Symbols:	R40:; R51/53:; R62:; R63:;
Risk Codes:	Xn:Harmful; Xn:Harmful;
PSA:	43.24000
LogP:	3.73760

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Specification

The 1H-1,2,4-Triazole,1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-, with the CAS registry number 135319-73-2, has the systematic name of 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole. And the molecular formula of this chemical is C₁₇H₁₃C1FN₃O.

The physical properties of 1H-1,2,4-Triazole,1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]- are as following: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 243.3; (6)ACD/BCF (pH 7.4): 244.14; (7)ACD/KOC (pH 5.5): 1774.92; (8)ACD/KOC (pH 7.4): 1781.05; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.24 Å²; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 87.15 cm³; (15)Molar Volume: 236.4 cm³; (16)Polarizability: 34.55×10^-24cm³; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 233.9 °C; (20)Enthalpy of Vaporization: 72.43 kJ/mol; (21)Boiling Point: 463.1 °C at 760 mmHg; (22)Vapour Pressure: 9.35E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C3(OC3c2ccccc2Cl)Cn4ncnc4
(2)InChI: InChI=1/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
(3)InChIKey: ZMYFCFLJBGAQRS-UHFFFAOYAQ