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31251-03-3

Basic Information
CAS No.: 31251-03-3
Name: Fluotrimazol
Molecular Structure:
Molecular Structure of 31251-03-3 (Fluotrimazol)
Formula: C22H16F3N3
Molecular Weight: 379.384
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;
EINECS: 250-534-5
Density: 1.21g/cm3
Melting Point: 132°C
Boiling Point: 485.6 °C at 760 mmHg
Flash Point: 247.5 °C
PSA: 30.71000
LogP: 5.13710
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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.