CAS No.80443-41-0,1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-yl-methyl)pentane-3-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80443-41-0
Name:	1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-yl-methyl)pentane-3-ol
Article Data:	5

Formula:	C₁₆H₂₂ClN₃O
Molecular Weight:	307.823
Synonyms:	1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-yl-methyl)pentane-3-ol;1H-1,2,4-Triazole-1-ethanol, alpha-(2-(4-chlorophenyl)ethyl)-alpha-(1,1-dimethylethyl)-;
Density:	1.14 g/cm³
Melting Point:	102-105 °C
Boiling Point:	476.9 °C at 760 mmHg
Flash Point:	242.2 °C
Solubility:	32 mg/L at 20 °C in water
Hazard Symbols:	R22:; R51/53:; R63:;
Risk Codes:	Xn:Harmful; Xn:Harmful;
PSA:	50.94000
LogP:	3.34150

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Specification

The CAS register number of 1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-yl-methyl)pentane-3-ol is 80443-41-0. It also can be called as 1H-1,2,4-Triazole-1-ethanol, alpha-(2-(4-chlorophenyl)ethyl)-alpha-(1,1-dimethylethyl)- and the IUPAC name about this chemical is 1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol. The molecular formula about this chemical is C₁₆H₂₂ClN₃O and molecular weight is 307.82.

Physical properties about 1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazole-1-yl-methyl)pentane-3-ol are: (1)ACD/LogP: 3.58; (2)ACD/LogD (pH 5.5): 3.58; (3)ACD/LogD (pH 7.4): 3.58; (4)ACD/BCF (pH 5.5): 306.27; (5)ACD/BCF (pH 7.4): 310.4; (6)ACD/KOC (pH 5.5): 2086.85; (7)ACD/KOC (pH 7.4): 2114.94; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 39.94Å²; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 87.21 cm³; (14)Molar Volume: 268.1 cm³; (15)Polarizability: 34.57x10^-24cm³; (16)Surface Tension: 40.8 dyne/cm; (17)Enthalpy of Vaporization: 78.02 kJ/mol; (18)Boiling Point: 476.9 °C at 760 mmHg; (19)Vapour Pressure: 6.69E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)CCC(O)(C(C)(C)C)Cn2ncnc2
(2)InChI: InChI=1/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
(3)InChIKey: PXMNMQRDXWABCY-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
(5)Std. InChIKey: PXMNMQRDXWABCY-UHFFFAOYSA-N