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Basic Information

Molecular Structure:
CAS No.:	101463-69-8
Name:	Flufenoxuron
Article Data:	3
Cas Database

Formula:	C₂₁H₁₁ClF₆N₂O₃
Molecular Weight:	488.773
Synonyms:	benzamide, N-[[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]amino]carbonyl]-2,6-difluoro-;Cascade;N-({4-[2-Chlor-4-(trifluormethyl)phenoxy]-2-fluorphenyl}carbamoyl)-2,6-difluorbenzamid;N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide;
EINECS:	417-680-3
Density:	1.53 g/cm³
Melting Point:	169-172° (dec)
Solubility:	4 x l0-6 mg l-1(25 °C)
Hazard Symbols:	Xn
Risk Codes:	20
Safety:	22
Transport Information:	UN 3077
PSA:	67.43000
LogP:	6.99420

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Specification

The Flufenoxuron, with the CAS registry number 101463-69-8 and EINECS registry number 417-680-3, has the systemtic name of N-({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide. And the molecular formula of this chemical is C₂₁H₁₁ClF₆N₂O₃. It is harmful if swallowed, and you should not breathe dust while dealing with this chemical. In addition, it should be stored at 0-6°C.

The physical properties of Flufenoxuron are as following: (1)ACD/LogP: 5.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.6; (4)ACD/LogD (pH 7.4): 5.42; (5)ACD/BCF (pH 5.5): 10585.67; (6)ACD/BCF (pH 7.4): 6976.1; (7)ACD/KOC (pH 5.5): 26403.49; (8)ACD/KOC (pH 7.4): 17400.26; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.85 Å²; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 105.38 cm³; (15)Molar Volume: 319.4 cm³; (16)Polarizability: 41.77×10^-24cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.53 g/cm³.

Preparation of Flufenoxuron: It is can be prepared by 2,6-difluoro benzoyl isocyanate and 4,4-(4-trifluoromethyl-2-dichlorophenoxy)-2- fluoroaniline. And 2,6-difluoro benzoyl isocyanate can be obtained by 2,6-difluorobenzamide and oxalyl chloride with the solvent dichloromethane. 4,4-(4-trifluoromethyl-2-dichlorophenoxy)-2- fluoroaniline can be obtained by 2-fluoro-4-hydroxyaniline and 3,4-dichloro benzotrifluoride in DMSO in the presence of KOH.

Uses of Flufenoxuron: It is Benzoylurea insect growth regulator, and belongs to the shell polysaccharide enzyme inhibitor. It can control mites and insects for citrus, soybeans, fruit trees, cotton, vegetables, corn and other crops.

You should be cautious while dealing with this chemical. Itis harmful in contact with skin, and may cause harm to the unborn child. Therefore, you had better take the following instructions: Avoid exposure - obtain special instruction before use, and In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3cc(ccc3Oc2ccc(NC(=O)NC(=O)c1c(F)cccc1F)c(F)c2)C(F)(F)F
(2)InChI: InChI=1/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
(3)InChIKey: RYLHNOVXKPXDIP-UHFFFAOYAH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 3gm/kg (3000mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C63, 1991.
rat	LD50	skin	> 2gm/kg (2000mg/kg)		Farm Chemicals Handbook. Vol. -, Pg. C63, 1991.