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141113-42-0

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Basic Information
CAS No.: 141113-42-0
Name: 1H-1,2,4-TRIAZOLE, 1-[[(2S)-2-(2,4-DIFLUOROPHENYL)OXIRANYL]METHYL]-
Article Data: 46
Molecular Structure:
Molecular Structure of 141113-42-0 (1H-1,2,4-TRIAZOLE, 1-[[(2S)-2-(2,4-DIFLUOROPHENYL)OXIRANYL]METHYL]-)
Formula: C11H9F2N3O
Molecular Weight: 237.209
Synonyms: 1H-1,2,4-Triazole,1-[[2-(2,4-difluorophenyl)oxiranyl]methyl]-, (S)-;
Density: 1.46g/cm3
Boiling Point: 370.5 °C at 760 mmHg
Flash Point: 177.9 °C
PSA: 43.24000
LogP: 1.48200
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Specification

The 1-[[(2S)-2-(2,4-Difluorophenyl)oxiranyl]methyl]-1H-1,2,4-triazole, with cas registry number 141113-42-0, has the systematic name of 1-{[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole. 

Physical properties about this chemical are: (1)ACD/LogP: 0.66; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 43.24 Å2; (7)Index of Refraction: 1.625; (8)Molar Refractivity: 57.31 cm3; (9)Molar Volume: 162 cm3; (10)Polarizability: 22.72×10-24cm3; (11)Surface Tension: 46.2 dyne/cm; (12)Enthalpy of Vaporization: 61.74 kJ/mol; (13)Vapour Pressure: 1.1E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: Fc1ccc(c(F)c1)[C@]2(OC2)Cn3ncnc3
(2)InChI: InChI=1/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2/t11-/m0/s1
(3)InChIKey: UIXQTZYZQHYHRL-NSHDSACABH
(4)Std. InChI: InChI=1S/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2/t11-/m0/s1
(5)Std. InChIKey: UIXQTZYZQHYHRL-NSHDSACASA-N