-
Name
Fluotrimazol
- EINECS 250-534-5
- CAS No. 31251-03-3
- Density 1.21g/cm3
- Solubility
- Melting Point 132°C
- Formula C22H16F3N3
- Boiling Point 485.6 °C at 760 mmHg
- Molecular Weight 379.384
- Flash Point 247.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1H-1,2,4-Triazole,1-[a,a-diphenyl-m-(trifluoromethyl)benzyl]- (8CI);B 6660;Diphenyl(3-trifluoromethylphenyl)(1,2,4-triazol-1-yl)methane;Fluotrimazole;NSC 303302;Persulon;Persulon 6660;
- PSA 30.71000
- LogP 5.13710
Fluotrimazol Specification
The Fluotrimazol with the CAS number 31251-03-3 is also called 1H-1,2,4-Triazole,1-[diphenyl[3-(trifluoromethyl)phenyl]methyl]-. The IUPAC name is 1-[diphenyl-[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole. Its molecular formula is C22H16F3N3. The EINECS registry number is 250-534-5. This chemical belongs to the following product categories: (1)Alpha sort; (2)E-GAlphabetic; (3)F; (4)FA - FLPesticides; (5)Fungicides; (6)Pesticides&Metabolites; (7)Traizoles.
The properties of the Fluotrimazol are: (1)ACD/LogP: 5.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.68; (4)ACD/LogD (pH 7.4): 5.68; (5)ACD/BCF (pH 5.5): 12221.24; (6)ACD/BCF (pH 7.4): 12227.88; (7)ACD/KOC (pH 5.5): 29314.18; (8)ACD/KOC (pH 7.4): 29330.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 30.71 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 104.48 cm3; (15)Molar Volume: 312.1 cm3; (16)Polarizability: 41.42×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Enthalpy of Vaporization: 75.11 kJ/mol; (19)Vapour Pressure: 1.39×10-9 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(ccc1)C(c2ccccc2)(c3ccccc3)n4ncnc4
(2)InChI: InChI=1/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
(3)InChIKey: LXMQMMSGERCRSU-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - domestic | LD50 | oral | > 1gm/kg (1000mg/kg) | Pesticide Manual. Vol. 8, Pg. 416, 1987. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Pesticide Manual. Vol. 8, Pg. 416, 1987. | |
| rat | LD50 | skin | > 1gm/kg (1000mg/kg) | Pesticide Manual. Vol. 8, Pg. 416, 1987. |
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