The IUPAC name of Chlorothalonil is 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile. With the CAS registry number 1897-45-6, it is also named as 1,3-Dicyanotetrachlorobenzene. The product's categories are organics; aromatics pesticides & metabolites; endocrine disruptors (draft); EPA; fungicides; pesticides. It is white crystal with no odor when pure; technical grade has a slightly pungent odor. It is stable in neutral or acidic aqueous media and may react violently with strong oxidizing acids. Additionlly, this chemical should be sealed in the container and stored at the temperature of 0-6 °C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 90.2; (6)ACD/BCF (pH 7.4): 90.2; (7)ACD/KOC (pH 5.5): 873.26; (8)ACD/KOC (pH 7.4): 873.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.632; (13)Molar Refractivity: 55.19 cm3; (14)Molar Volume: 154.6 cm3; (15)Polarizability: 21.88×10-24 cm3; (16)Surface Tension: 71.2 dyne/cm; (17)Enthalpy of Vaporization: 59.52 kJ/mol; (18)Vapour Pressure: 4.36E-05 mmHg at 25°C; (19)Exact Mass: 265.878609; (20)MonoIsotopic Mass: 263.881559; (21)Topological Polar Surface Area: 47.6; (22)Heavy Atom Count: 14; (23)Complexity: 284.
Preparation of Chlorothalonil: It can be obtained by the direct chlorination of isophthalonitrile or by treating tetrachloroisophthaloyl amide with phosphoryl chloride.
Uses of Chlorothalonil: It is a polychlorinated aromatic mainly used as a broad spectrum, non-systemic fungicide, with other uses as a wood protectant, pesticide, acaricide, and to control mold, mildew, bacteria, algae. In addition, it can react with methanol to get 1,3-dicyano-4-methoxy-2,5,6-trichlorobenzene. This reaction needs reagent water and KOH by heating. The reaction time is 1 hours. The yield is 45%.
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When you are using this chemical, please be cautious about it as the following:
It is highly flammable and harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes and respiratory system. Chlorothalonil is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) This material and its container must be disposed of as hazardous waste. And people should avoid release to the environment.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1c(C#N)c(Cl)c(C#N)c(Cl)c1Cl
2. InChI:InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
| dog | LD50 | oral | > 5gm/kg (5000mg/kg) | | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A090, Pg. 1984, |
| mouse | LD50 | intraperitoneal | 2500ug/kg (2.5mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Industrial Health. Vol. 4, Pg. 11, 1966. |
| mouse | LD50 | oral | 3700mg/kg (3700mg/kg) | | Hokkaidoritsu Eisei Kenkyushoho. Report of the Hokkaido Institute of Public Health. Vol. 30, Pg. 53, 1980. |
| rabbit | LD50 | skin | > 10gm/kg (10000mg/kg) | | Pesticide Manual. Vol. 9, Pg. 159, 1991. |
| rat | LC50 | inhalation | 310mg/m3/1H (310mg/m3) | | Farm Chemicals Handbook. Vol. -, Pg. C72, 1991. |
| rat | LD50 | oral | 10gm/kg (10000mg/kg) | | "Agricultural Chemicals," Thomson, W.T., 4 vols., Fresno, CA, Thomson Publications, 1976/77 revisionVol. 4, Pg. 75, 1976/1977. |
| rat | LD50 | skin | > 2500mg/kg (2500mg/kg) | | Fundamental and Applied Toxicology. Vol. 7, Pg. 299, 1986. |
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