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89429-59-4

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Basic Information
CAS No.: 89429-59-4
Name: alpha-(2,4-Difluorophenyl)-alpha-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole-1-ethanol
Molecular Structure:
Molecular Structure of 89429-59-4 (alpha-(2,4-Difluorophenyl)-alpha-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole-1-ethanol)
Formula: C13H12F2N6O
Molecular Weight: 306.275
Synonyms: 1H-1,2,4-; 2-(2,4-Di; LogP; (2RS)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-2-ol
Density: 1.492g/cm3
Boiling Point: 579.764 °C at 760 mmHg
Flash Point: 304.431 °C
PSA: 81.65000
LogP: 0.73580
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Specification

The 2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-2-ol, with CAS registry number 89429-59-4, has the systematic name of 2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(1,2,4-triazol-4-yl)propan-2-ol. And the chemical formula of this chemical is C13H12F2N6O.

Physical properties of 2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-2-ol: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.522; (4)ACD/LogD (pH 7.4): 0.524; (5)ACD/BCF (pH 5.5): 1.467; (6)ACD/BCF (pH 7.4): 1.474; (7)ACD/KOC (pH 5.5): 45.724; (8)ACD/KOC (pH 7.4): 45.95; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 81.65 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 76.064 cm3; (15)Molar Volume: 205.266 cm3; (16)Polarizability: 30.154×10-24cm3; (17)Surface Tension: 55.431 dyne/cm; (18)Density: 1.492 g/cm3; (19)Flash Point: 304.431 °C; (20)Enthalpy of Vaporization: 91.237 kJ/mol; (21)Boiling Point: 579.764 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1F)F)C(Cn2cnnc2)(Cn3cncn3)O
(2)InChI: InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-17-18-9-20)5-21-7-16-6-19-21/h1-3,6-9,22H,4-5H2
(3)InChIKey: SAXXZPKHUDPGQQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-17-18-9-20)5-21-7-16-6-19-21/h1-3,6-9,22H,4-5H2
(5)Std. InChIKey: SAXXZPKHUDPGQQ-UHFFFAOYSA-N