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| CAS No.: | 118-75-2 |
|---|---|
| Name: | Chloranil |
| Molecular Structure: | |
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|
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| Formula: | C6Cl4O2 |
| Molecular Weight: | 245.877 |
| Synonyms: | p-Benzoquinone,2,3,5,6-tetrachloro- (8CI);1,2,4,5-Tetrachlorobenzoquinone;2,3,5,6-Tetrachloro-1,4-benzoquinone;2,3,5,6-Tetrachloro-2,5-cyclohexadiene-1,4-dione;2,3,5,6-Tetrachloro-p-benzoquinone;2,3,5,6-Tetrachlorobenzoquinone;2,3,5,6-Tetrachlorocyclohexadiene-1,4-dione;2,3,5,6-Tetrachloroquinone;ActorCL;Coversan;Dow Seed Disinfectant No. 5;ENT 3797;NSC 8432;Psorisan;Quinone tetrachloride;Reranil;Spergon;Spergon I; |
| EINECS: | 204-274-4 |
| Density: | 1.8 g/cm3 |
| Melting Point: | 295-296 ºC (dec.) |
| Boiling Point: | 269.5 ºC at 760 mmHg |
| Flash Point: | 111.7 ºC |
| Solubility: | Insoluble in water |
| Appearance: | Golden crystals |
| Hazard Symbols: |
 Xi, N, Xn
|
| Risk Codes: | 36/38-50/53-20 |
| Safety: | 37-60-61-22 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 34.14000 |
| LogP: | 2.51660 |
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| Conditions | Yield |
|---|---|
| With ammonium nitrate; trifluoroacetic anhydride In chloroform at 25℃; | 98% |
| With nitric acid In water | 92% |
| With oxygen In chloroform; water at 20℃; under 760.051 Torr; for 3h; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: 1,2,4,5-tetrachloro-3,6-dimethoxybenzene With potassium chloride; aluminium acetylacetonate at 46℃; for 2.16667h; Stage #2: With sodium nitrate; boric acid tributyl ester at 58℃; for 2h; Temperature; Concentration; | 97.9% |
| Conditions | Yield |
|---|---|
| With bis-[(trifluoroacetoxy)iodo]benzene In various solvent(s) at 20℃; for 1h; pH=1.4; Oxidation; | 95% |
| With nitric acid | |
| With hydrogenchloride; chlorine |
- 77218-81-6
N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dienylidene)acetamide
- 118-75-2
chloranil
| Conditions | Yield |
|---|---|
| With water; acetone for 4h; Heating; | 89% |
- 17540-48-6
2,3,4,5,6-pentachloro-4-(pentachlorophenoxy)-2,5-cyclohexadienone
- 118-75-2
chloranil
| Conditions | Yield |
|---|---|
| In ethyl acetate at 33℃; for 24h; Product distribution; Further Variations:; Solvents; Decomposition; | 87.1% |
| Conditions | Yield |
|---|---|
| With ammonium nitrate; trifluoroacetic anhydride In dichloromethane at 25 - 30℃; for 4h; | A 80% B 8.5% |
| With nitric acid |
- 14504-09-7
2,3,5,5,6,6-hexachloro-2-cyclohexene-1,4-dione
- 118-75-2
chloranil
| Conditions | Yield |
|---|---|
| With 1H-imidazole In ethanol for 2h; Elimination; Heating; | 63% |
- 173097-12-6
2,3,5,5,6,6-Hexachloro-1,4-di-p-tolylsulfonylimino-2-cyclohexene
- 118-75-2
chloranil
| Conditions | Yield |
|---|---|
| With 1,2,3-triazole In ethanol for 2h; Elimination; Heating; | 59% |
- 141481-37-0
2,3,5,5,6,6-hexachloro-4-<(p-tolylsulfonyl)imino>-2-cyclohexen-1-one
- 118-75-2
chloranil
| Conditions | Yield |
|---|---|
| With 1,2,3-triazole In ethanol for 2h; Elimination; Heating; | 51% |
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Specification
The Chloranil, with the CAS registry number 118-75-2, is also known as Tetrachloro-p-benzoquinone. It belongs to the product categories of Pharmaceutical Intermediates; Benzoquinones; Combinatorial Chemistry; Detection of Amines for Primary & Secondary Amines (for Detection of Free Amine on the Resins); Synthetic Organic Chemistry; Benzoquinones, etc. (Charge Transfer Complexes); Charge Transfer Complexes for Organic Metals; Functional Materials; Oxidation. Its EINECS registry number is 204-274-4. This chemical's molecular formula is C6Cl4O2 and molecular weight is 245.88. What's more, both its IUPAC name and systematic name are the same which is called 2,3,5,6-Tetrachlorocyclohexa-2,5-diene-1,4-dione. Chloranil is a quinone.
Physical properties about Chloranil are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.71; (6)ACD/BCF (pH 7.4): 6.71; (7)ACD/KOC (pH 5.5): 135.9; (8)ACD/KOC (pH 7.4): 135.9; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 46.25 cm3; (15)Molar Volume: 136 cm3; (16)Surface Tension: 52.9 dyne/cm; (17)Density: 1.8 g/cm3; (18)Flash Point: 111.7 °C; (19) Enthalpy of Vaporization: 50.77 kJ/mol; (20)Boiling Point: 269.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00722 mmHg at 25 °C.
Preparation of Chloranil: this chemical can be prepared by Pentachlorophenol. This reaction needs reagents bis(trifluoroacetoxy)iodobenzene, trichloroacetic acid, L-tartaric acid and solvent methanol at temperature of 20 °C. The reaction time is 1 hour.
Uses of Chloranil: (1) it is used as dye intermediates and dressing agent agricultural seed and it can be used for the production of anti-cancer drug, anti-aldosterone drug; (2) it is used to produce other chemicals. For example, it can react with Piperidine to get 2,5-Dichloro-3,6-di-piperidin-1-yl-[1,4]benzoquinone. The reaction occurs with solvent dimethylformamide. The reaction time is 1 hour. The yield is 93.19 %.
![Chloranil can react with Piperidine to get 2,5-Dichloro-3,6-di-piperidin-1-yl-[1,4]benzoquinone.](/UserFilesUpload/Uses of Chloranil.jpg)
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and it is irritating to skin. It is harmful if swallowed and may cause inflammation to the skin or other mucous membranes. In addition, it is very toxic to aquatic organisms and may present an immediate or delayed danger to one or more components of the environment. Therefore, you should wear suitable gloves. This material and its container must be disposed of as hazardous waste and you must avoid releasing to the environment.
You can still convert the following datas into molecular structure:
(1) SMILES: ClC=1C(=O)C(\Cl)=C(\Cl)C(=O)C=1Cl
(2) InChI: InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
(3) InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 2485mg/m3/4H (2485mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI | National Technical Information Service. Vol. OTS0530657-1, |
| rat | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | Pharmaceutical Bulletin. Vol. 3, Pg. 337, 1955. | |
| rat | LD50 | oral | 4gm/kg (4000mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 218, 1966. | |
| rat | LD50 | unreported | 8450mg/kg (8450mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(5), Pg. 15, 1972. |