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160146-16-7

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Basic Information
CAS No.: 160146-16-7
Name: 4-[(1R,2R)-3-(4-Fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
Molecular Structure:
Molecular Structure of 160146-16-7 (4-[(1R,2R)-3-(4-Fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile)
Formula: C18H15FN4O
Molecular Weight: 322.34
Synonyms: Benzonitrile,4-[3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]-, (R*,R*)-(?à)-;Benzonitrile,4-[3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]-, (R*,R*)-;MPV 2213ad;
Density: 1.26 g/cm3
Boiling Point: 558 °C at 760 mmHg
Flash Point: 291.3 °C
PSA: 74.73000
LogP: 2.48188
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  • Benzonitrile,4-[(1R,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]-, rel-

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    160146-16-7

    Benzonitrile,4-[(1R,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]-, rel-

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Specification

The Finrazole with the CAS number 160146-16-7 is also called Benzonitrile,4-[(1R,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]-, rel-. The IUPAC name is 4-[(1R,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile. Its molecular formula is C18H15FN4O.

The properties of the chemical are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 63.73 Å2; (7)Index of Refraction: 1.631; (8)Molar Refractivity: 90.55 cm3; (9)Molar Volume: 253.9 cm3; (10)Polarizability: 35.89×10-24cm3; (11)Surface Tension: 48.8 dyne/cm; (12)Enthalpy of Vaporization: 88.39 kJ/mol; (13)Vapour Pressure: 2.74×10-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C[C@@H](O)[C@@H](c2ccc(C#N)cc2)n3ncnc3
(2)InChI: InChI=1/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18-/m1/s1
(3)InChIKey: SLJZVZKQYSKYNV-QZTJIDSGBP