-
Name
Dacthal
- EINECS 217-464-7
- CAS No. 1861-32-1
- Article Data15
- CAS DataBase
- Density 1.558 g/cm3
- Solubility 0.05 g/100 mL in water
- Melting Point 155-156 °C
- Formula C10H6Cl4O4
- Boiling Point 421.993 °C at 760 mmHg
- Molecular Weight 331.967
- Flash Point 174.664 °C
- Transport Information
- Appearance Colorless, crystalline solid.
- Safety 22-24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- 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;
- PSA 52.60000
- LogP 3.87340
Dacthal 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 %.
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) | Effect | 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, |
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