CAS No.106917-52-6,FLUSULFAMIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	106917-52-6
Name:	FLUSULFAMIDE

Formula:	C₁₃H₇Cl₂F₃N₂O₄S
Molecular Weight:	415.177
Synonyms:	3-Trifluoromethyl-4-chlorobenzenesulfone-2-chloro-4-nitroanilide;Flusulfamide;MTF 651;
Density:	1.675 g/cm³
Melting Point:	168～173℃
Boiling Point:	498.2 °C at 760 mmHg
Flash Point:	255.1 °C
Solubility:	Water - 2.9mg/kg at 25°C
Hazard Symbols:	Xi
Risk Codes:	Xi:; "> Xi:;
PSA:	100.37000
LogP:	6.39820

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Specification

The Flusulfamide with the CAS number 106917-52-6 is also called Benzenesulfonamide,4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)-. Both the systematic name and IUPAC name are 4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)
benzenesulfonamide. Its molecular formula is C₁₃H₇Cl₂F₃N₂O₄S. This chemical should stored at 0-6°C.

The properties of the chemical are: (1)ACD/LogP: 5.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.68; (4)ACD/LogD (pH 7.4): 4.75; (5)ACD/BCF (pH 5.5): 11927.25; (6)ACD/BCF (pH 7.4): 1399.47; (7)ACD/KOC (pH 5.5): 27918.46; (8)ACD/KOC (pH 7.4): 3275.77; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.58 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 84.6 cm³; (15)Molar Volume: 247.8 cm³; (16)Polarizability: 33.54×10^-24cm³; (17)Surface Tension: 56.2 dyne/cm; (18)Enthalpy of Vaporization: 76.64 kJ/mol; (19)Vapour Pressure: 4.62×10^-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(ccc2NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)[N+]([O-])=O
(2)InChI: InChI=1/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H
(3)InChIKey: GNVDAZSPJWCIQZ-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	oral	245mg/kg (245mg/kg)	Pesticide Manual. Vol. 9, Pg. 425, 1991.
rat	LC50	inhalation	470mg/m3 (470mg/m³)	Agrochemcicals Japan. Vol. (65), Pg. 17, 1994.
rat	LD50	oral	132mg/kg (132mg/kg)	Pesticide Manual. Vol. 9, Pg. 425, 1991.
rat	LD50	skin	> 2gm/kg (2000mg/kg)	Pesticide Manual. Vol. 9, Pg. 425, 1991.