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| CAS No.: | 125116-23-6 |
|---|---|
| Name: | METCONAZOLE |
| Molecular Structure: | |
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|
|
| Formula: | C17H22ClN3O |
| Molecular Weight: | 319.834 |
| Synonyms: | Caramba;5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol; |
| Density: | 1.24 g/cm3 |
| Melting Point: | 111.5°C |
| Boiling Point: | 469.1 °C at 760 mmHg |
| Flash Point: | 237.5 °C |
| Hazard Symbols: |
 Xn;  N
|
| Risk Codes: | 22-51/53 |
| Safety: | 60 |
| PSA: | 50.94000 |
| LogP: | 3.34150 |
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Specification
The CAS registry number of Cyclopentanol,5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)- is 125116-23-6. The systematic name is 5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol. In addition, the molecular formula is C17H22ClN3O and the molecular weight is 319.83. It should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.3; (4)ACD/LogD (pH 7.4): 3.3; (5)ACD/BCF (pH 5.5): 189.71; (6)ACD/BCF (pH 7.4): 191.07; (7)ACD/KOC (pH 5.5): 1483.75; (8)ACD/KOC (pH 7.4): 1494.43; (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: 1.614; (14)Molar Refractivity: 89.45 cm3; (15)Molar Volume: 256.5 cm3; (16)Polarizability: 35.46 ×10-24cm3; (17)Surface Tension: 46.3 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 237.5 °C; (20)Enthalpy of Vaporization: 77.05 kJ/mol; (21)Boiling Point: 469.1 °C at 760 mmHg; (22)Vapour Pressure: 1.33E-09 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. And it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. This material and/or its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)CC2C(O)(C(CC2)(C)C)Cn3ncnc3
(2)Std. InChI: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3
(3)Std. InChIKey: XWPZUHJBOLQNMN-UHFFFAOYSA-N