CAS No.83657-17-4,UNICONAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83657-17-4
Name:	UNICONAZOLE
Article Data:	3

Formula:	C₁₅H₁₈ClN₃O
Molecular Weight:	291.78
Synonyms:	1H-1,2,4-Triazole-1-ethanol,b-[(4-chlorophenyl)methylene]-a-(1,1-dimethylethyl)-, [S-(E)]-;(1E,3S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-ol;(E)-(+)-(S)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-pent-1-ene-3-ol;[S-(E)]-β-[(4-Chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol;1H-1,2,4-Triazole-1-ethanol, β-((4-chlorophenyl)methylene)-α-(1,1-dimethylethyl)-, (S-(E))-;1H-1,2,4-triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (alphaS,betaE)-;Uniconazole;Uniconazole-P;
EINECS:	236-920-6
Density:	1.18 g/cm³
Melting Point:	162～172℃
Boiling Point:	474.6 °C at 760 mmHg
Flash Point:	240.8 °C
PSA:	50.94000
LogP:	3.33660

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- China (Mainland)(16)
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Specification

The 1H-1,2,4-Triazole-1-ethanol,β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)-, with the CAS registry number 83657-17-4, has the systematic name of (1E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol. And the molecular formula of the chemical is C₁₅H₁₈ClN₃O. What's more, it is always used as plant growth regulator and gibberellic acid synthesis inhibitors.

The characteristics of 1H-1,2,4-Triazole-1-ethanol,β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (αS,βE)- are as followings: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 488.96; (6)ACD/BCF (pH 7.4): 489.4; (7)ACD/KOC (pH 5.5): 2927.34; (8)ACD/KOC (pH 7.4): 2929.98; (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: 1.579; (14)Molar Refractivity: 82.07 cm³; (15)Molar Volume: 246.6 cm³; (16)Polarizability: 32.53×10^-24cm³; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 240.8 °C; (20)Enthalpy of Vaporization: 77.74 kJ/mol; (21)Boiling Point: 474.6 °C at 760 mmHg; (22)Vapour Pressure: 8.19E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ccc(/C=C(/n1ncnc1)[C@@H](O)C(C)(C)C)cc2
(2)InChI: InChI=1/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1
(3)InChIKey: YNWVFADWVLCOPU-MAUPQMMJBP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	430mg/kg (430mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA	National Technical Information Service. Vol. OTS0535956,