CAS No.133-67-5,TRICHLORMETHIAZIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	133-67-5
Name:	TRICHLORMETHIAZIDE

Formula:	C₈H₈Cl₃N₃O₄S₂
Molecular Weight:	380.66
Synonyms:	3-Dichloromethyl-6-chloro-7-sulfamoyl-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide;3-Dichloromethyl-6-chloro-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine1,1-dioxide;3-Dichloromethylhydrochlorothiazide;6-Chloro-3-(dichloromethyl)-3,4-dihydro-7-sulfamyl-1,2,4-benzothiadiazine-1,1-dioxide;6-Chloro-3-dichloromethyl-3,4-dihydro-7-sulfamoyl-2H-1,2,4-benzothiadiazine1,1-dioxide;Achletin;Carvacron;Diurese;Diuroral;Esmarin;Fluitran;Flurese;Gangesol;Hydrotrichlorothiazide;Intromene;Kubacron;Metahydrin;Metatensin;NSC 61560;Nakva;Naqua;Naquasone;Naquival;Salirom;Tachionin;Tolcasone;Trichlormetazid;Triflumen;
EINECS:	205-118-8
Density:	1.749 g/cm³
Melting Point:	248-250 °C
Boiling Point:	631.276 °C at 760 mmHg
Flash Point:	335.584 °C
Hazard Symbols:	Xn
Risk Codes:	42/43
Safety:	36
PSA:	135.12000
LogP:	4.14970

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Hydrotrichlorothiazide is an organic compound with the formula C₈H₈Cl₃N₃O₄S₂. The systematic name of this chemical is 6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide. With the CAS registry number 133-67-5, it is also named as 3-(dichloromethyl)-6-chloro-1,1-dioxo-2H,3H,4H-benzo[e]1,2,4-thiadiazine-7-sulfonamide. The product's classification codes are Antihypertensive; Antihypertensive agents; Cardiovascular Agents; Diuretic; Diuretics; Drug / Therapeutic Agent; Human Data; Membrane Transport Modulators; Mutation data; Natriuretic Agents; Sodium Chloride Symporter; Inhibitors.

Physical properties about Hydrotrichlorothiazide are: (1)ACD/LogP: 0.24; (2)ACD/LogD (pH 5.5): 0.23; (3)ACD/LogD (pH 7.4): -0.17; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.59; (7)ACD/KOC (pH 7.4): 12.46; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 94.76 Å²; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 76.97 cm³; (14)Molar Volume: 217.6 cm³; (15)Polarizability: 30.51×10^-24cm³; (16)Surface Tension: 60.5 dyne/cm; (17)Density: 1.748 g/cm³; (18)Flash Point: 335.6 °C; (19)Enthalpy of Vaporization: 93.36 kJ/mol; (20)Boiling Point: 631.3 °C at 760 mmHg; (21)Vapour Pressure: 7.62E-16 mmHg at 25°C.

Uses of Hydrotrichlorothiazide: it can be used to produce 6-chloro-3-dichloromethyl-5-fluoro-1,1-dioxo-1,2,3,4-tetrahydro-1λ⁶-benzo[e][1,2,4]thiadiazine-7-sulfonic acid amide at temperature of 0 °C. It will need reagent fluoroxytrifluoromethane, hydrogen fluoride and solvent tetrahydrofuran. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause sensitisation by inhalation and skin contact. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
(2)InChI: InChI=1/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
(3)InChIKey: LMJSLTNSBFUCMU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
(5)Std. InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	3320ug/kg/7W- (3.32mg/kg)	BLOOD: "CHANGES IN SERUM COMPOSITION (E.G., TP, BILIRUBIN, CHOLESTEROL)"	Kyorin Igakkai Zasshi. Journal of the Kyorin Medical Society. Vol. 13, Pg. 199, 1982.
mouse	LD50	intraperitoneal	540mg/kg (540mg/kg)		Farmaco, Edizione Scientifica. Vol. 16, Pg. 647, 1961.
mouse	LD50	intravenous	750mg/kg (750mg/kg)		"Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 119, 1969.
mouse	LD50	oral	2600mg/kg (2600mg/kg)		Farmaco, Edizione Scientifica. Vol. 16, Pg. 647, 1961.
rat	LD50	intravenous	920mg/kg (920mg/kg)		"Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 119, 1969.
rat	LD50	oral	5600mg/kg (5600mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 140, Pg. 249, 1963.