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89482-17-7

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Basic Information
CAS No.: 89482-17-7
Name: Triadimenol A
Article Data: 25
Molecular Structure:
Molecular Structure of 89482-17-7 (Triadimenol A)
Formula: C14H18ClN3O2
Molecular Weight: 295.76
Synonyms: (1S,2S)-1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol;
Density: 1.24 g/cm3
Boiling Point: 465.4 °C at 760 mmHg
Flash Point: 235.3 °C
Solubility: 62 mg/L at 20 °C in water
PSA: 60.17000
LogP: 2.91610
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Specification

This chemical is called Triadimenol A, and it can also be named as (1S,2S)-1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol. With the molecular formula of C14H18ClN3O2, its molecular weight is 295.76. In addition, the CAS registry number of this chemical is 89482-17-7, and it should be stored at the temperature of 0-6°C.

Other characteristics of the Triadimenol A can be summarised as followings: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 121.21; (6)ACD/BCF (pH 7.4): 121.28; (7)ACD/KOC (pH 5.5): 1078.78; (8)ACD/KOC (pH 7.4): 1079.42; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 49.17 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 78.85 cm3; (15)Molar Volume: 237 cm3; (16)Polarizability: 31.25×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 235.3 °C; (20)Enthalpy of Vaporization: 76.59 kJ/mol; (21)Boiling Point: 465.4 °C at 760 mmHg; (22)Vapour Pressure: 1.84E-09 mmHg at 25°C. 

You can still convert the following datas into molecular structure: 
(1)SMILES: Clc2ccc(O[C@H](n1ncnc1)[C@H](O)C(C)(C)C)cc2
(2)InChI: InChI=1/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3/t12-,13-/m0/s1
(3)InChIKey: BAZVSMNPJJMILC-STQMWFEEBQ
(4)Std. InChI: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3/t12-,13-/m0/s1
(5)Std. InChIKey: BAZVSMNPJJMILC-STQMWFEESA-N