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83657-19-6

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Basic Information
CAS No.: 83657-19-6
Name: Diniconazole (+)-form
Article Data: 20
Molecular Structure:
Molecular Structure of 83657-19-6 (Diniconazole (+)-form)
Formula: C15H17Cl2N3O
Molecular Weight: 326.225
Synonyms: 1H-1,2,4-Triazole-1-ethanol,b-[(2,4-dichlorophenyl)methylene]-a-(1,1-dimethylethyl)-, [S-(E)]-;(+)-Diniconazole;(E)-(+)-1-(2,4-Dichlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-1-penten-3-ol;(S)-Diniconazole;(S)-S 3308;(E,3S)-1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;
Density: 1.27 g/cm3
Melting Point: 160-161°
Boiling Point: 501.1 °C at 760 mmHg
Flash Point: 256.8 °C
PSA: 50.94000
LogP: 3.99000
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Specification

This chemical is called Diniconazole (+)-form, and its IUPAC name is (E,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol. With the molecular formula of C15H17Cl2N3O, its molecular weight is 326.22. In addition, the CAS registry number of this chemical is 83657-19-6.

Other characteristics of the Diniconazole (+)-form can be summarised as followings: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 4.23; (5)ACD/BCF (pH 5.5): 969.3; (6)ACD/BCF (pH 7.4): 969.8; (7)ACD/KOC (pH 5.5): 4777.98; (8)ACD/KOC (pH 7.4): 4780.42; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 39.94 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 86.67 cm3; (15)Molar Volume: 255.9 cm3; (16)Polarizability: 34.35×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 256.8 °C; (20)Enthalpy of Vaporization: 81.07 kJ/mol; (21)Boiling Point: 501.1 °C at 760 mmHg; (22)Vapour Pressure: 7.35E-11 mmHg at 25°C. 

You can still convert the following datas into molecular structure:  
(1)SMILES: Clc2ccc(/C=C(/n1ncnc1)[C@@H](O)C(C)(C)C)c(Cl)c2
(2)InChI: InChI=1/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m1/s1
(3)InChIKey: FBOUIAKEJMZPQG-YGLIYXGIBF