CAS No.1861-32-1,Dacthal Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1861-32-1
Name:	Dacthal
Article Data:	15

Formula:	C₁₀H₆Cl₄O₄
Molecular Weight:	331.967
Synonyms:	1,4-Benzenedicarboxylicacid, 2,3,5,6-tetrachloro-, dimethyl ester (9CI);Terephthalic acid,tetrachloro-, dimethyl ester (6CI,8CI);2,3,5,6-Tetrachloro-1,4-benzenedicarboxylic acid dimethyl ester;Chlorthaldimethyl ester;Dimethyl 2,3,5,6-tetrachloroterephthalate;Dimethyltetrachloroterephthalate;Tetrachloroterephthalic aciddimethyl ester;
EINECS:	217-464-7
Density:	1.558 g/cm³
Melting Point:	155-156 °C
Boiling Point:	421.993 °C at 760 mmHg
Flash Point:	174.664 °C
Solubility:	0.05 g/100 mL in water
Appearance:	Colorless, crystalline solid.
Safety:	22-24/25
PSA:	52.60000
LogP:	3.87340

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Specification

The Dacthal, with the CAS registry number 1861-32-1, is also known as Chlorthal-dimethyl. It belongs to the product category of Organic acids. Its EINECS registry number is 217-464-7. This chemical's molecular formula is C₁₀H₆Cl₄O₄ and molecular weight is 331.96. What's more, its IUPAC name is called Dimethyl 2,3,5,6-tetrachlorobenzene-1,4-dicarboxylate. Dacthal should be stored in a cool, dry and well-ventilated place. When you are dealing with this chemical, you should be very careful. The gas can not be breathed. And you should avoid contacting with skin and eyes. This chemical is used as herbicides.

Physical properties about Dacthal are: (1)ACD/LogP: 4.259 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 4.26; (4)ACD/LogD (pH 7.4): 4.26; (5)ACD/BCF (pH 5.5): 1015.51; (6)ACD/BCF (pH 7.4): 1015.51; (7)ACD/KOC (pH 5.5): 4940.64; (8)ACD/KOC (pH 7.4): 4940.64; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 69.379 cm³; (15)Molar Volume: 213.022 cm³; (16)Polarizability: 27.504×10^-24cm³; (17)Surface Tension: 47.912 dyne/cm; (18)Density: 1.558 g/cm³; (19)Flash Point: 174.664 °C; (20)Enthalpy of Vaporization: 67.61 kJ/mol; (21)Boiling Point: 421.993 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of Dacthal: this chemical can be prepared by terephthalic acid dimethyl ester. This reaction needs reagents Cl₂O, CF₃SO₃H and solvent CCl₄. The yield is 99 %.

Dacthal can be prepared by terephthalic acid dimethyl ester.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)OC)c1Cl
(2) InChI: InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3
(3) InChIKey: NPOJQCVWMSKXDN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intravenous	320mg/kg (320mg/kg)	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02634,
mouse	LD50	unreported	3500mg/kg (3500mg/kg)	Tsitologiya i Genetika. Cytology and Genetics. For English translation, see CYGEDX. Vol. 16(1), Pg. 45, 1982.
rabbit	LD50	skin	10gm/kg (10000mg/kg)	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 592, 1986.
rat	LC50	inhalation	> 5700mg/m³/4H (5700mg/m³)	Farm Chemicals Handbook. Vol. -, Pg. C93, 1991.
rat	LD50	oral	3gm/kg (3000mg/kg)	National Technical Information Service. Vol. PB85-143766,