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| CAS No.: | 75-87-6 |
|---|---|
| Name: | Trichloroacetaldehyde |
| Article Data: | 138 |
| Molecular Structure: | |
|
|
|
| Formula: | C2HCl3O |
| Molecular Weight: | 147.388 |
| Synonyms: | Acetaldehyde,trichloro- (9CI);Chloral (8CI);2,2,2-Trichloroacetaldehyde;2,2,2-Trichloroethanal;Anhydrous chloral;Grasex;Sporotal 100;Trichloroacetaldehyde;Trichloroethanal; |
| EINECS: | 200-911-5 |
| Density: | 1.5121 g/cm3 |
| Melting Point: | -57.5°C |
| Boiling Point: | 97.8 °C at 760 mmHg |
| Flash Point: | 14.9 °C |
| Solubility: | forms soluble hydrate in water; miscible with ethanol, diethyl ether and chloroform |
| Appearance: | colourless oily liquid with a pungent odour |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23-36/37/38 |
| Safety: | 26-36/37-45-7/9 |
| Transport Information: | UN 2075 |
| PSA: | 17.07000 |
| LogP: | 1.55550 |
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trichloroethylene epoxide
- 75-87-6
chloral
| Conditions | Yield |
|---|---|
| With sulfuric acid at 100℃; for 2h; | 100% |
| iron(III) chloride at 60℃; for 1h; sealed tube; Yield given; |
| Conditions | Yield |
|---|---|
| With phosphorus pentoxide; sulfuric acid | 99% |
| With diethyl ether; water; chlorine at 80℃; | |
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With sodium tris(tert-butoxo)aluminium hydride In tetrahydrofuran; diethylene glycol dimethyl ether at -78℃; for 1h; | 91% |
| With ammonium hydroxide; formic acid In diethyl ether; chloroform for 0.75h; Ambient temperature; | 76% |
| Stage #1: trifluoroacetyl chloride With aluminium hydride In tetrahydrofuran at 20℃; for 1h; Metallation; Stage #2: With pyridinium chlorochromate In tetrahydrofuran; dichloromethane at 20℃; for 6h; Oxidation; | 95 % Chromat. |
- 98015-52-2
1,2,2,2-Tetrachloroethyl tert-Butyl Carbonate
- 147-85-3
L-proline
A
- 15761-39-4
1-(tert-butoxycarbonyl)-L-proline
B
- 75-87-6
chloral
| Conditions | Yield |
|---|---|
| With triethylamine In 1,4-dioxane; water at 20℃; for 5h; Product distribution; var. amines, other 1-chloroalkyl carbonate, other basic reagent and time; | A 91% B n/a |
| Conditions | Yield |
|---|---|
| With antimony(III) chloride; chlorine at 10 - 80℃; for 18h; Product distribution; var. catalysts, var. time; | A 0.7% B 71.3% C 2.6% |
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propynoic acid ethyl ester
A
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ethyl 3-(p-methoxyphenyl)isothiazole-4-carboxylate
B
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ethyl 3-(p-methoxyphenyl)isothiazole-5-carboxylate
C
- 75-87-6
chloral
D
- 874-90-8
4-methoxybenzonitrile
| Conditions | Yield |
|---|---|
| In 1,3,5-trimethyl-benzene at 161℃; for 19h; | A 17% B 13% C n/a D 68% E n/a |
| Conditions | Yield |
|---|---|
| With tetrachloromethane; chlorine monoxide at -20℃; | |
| With hypochloric acid |
| Conditions | Yield |
|---|---|
| With oxygen Umsetzung der bis 107grad siedenden Anteile des Reaktionsprodukts mit Metallchloriden wie SbCl5,FeCl3 oder AlCl3; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 150℃; | |
| at 200℃; |
| Conditions | Yield |
|---|---|
| at 150℃; |
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Consensus Reports
Standards and Recommendations
Specification
The Chloral, with the CAS registry number 75-87-6, is also known as Acetaldehyde, trichloro-. Its EINECS registry number is 200-911-5. This chemical's molecular formula is C2HCl3O and molecular weight is 147.38774. Its IUPAC name is called Trichloroethanal. This chemical's classification codes are Drug / Therapeutic Agent; Mutation Data; Tumor Data.
Physical properties of Chloral: (1)ACD/LogP: 1.61; (2)ACD/LogD (pH 5.5): 1.61; (3)ACD/LogD (pH 7.4): 1.61; (4)ACD/BCF (pH 5.5): 9.85; (5)ACD/BCF (pH 7.4): 9.85; (6)ACD/KOC (pH 5.5): 178.99; (7)ACD/KOC (pH 7.4): 178.99; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.471; (10)Molar Refractivity: 26.01 cm3; (11)Molar Volume: 93 cm3; (12)Surface Tension: 37.9 dyne/cm; (13)Density: 1.583 g/cm3; (14)Flash Point: 14.9 °C; (15)Enthalpy of Vaporization: 33.73 kJ/mol; (16)Boiling Point: 97.8 °C at 760 mmHg; (17)Vapour Pressure: 41.1 mmHg at 25°C.
Preparation: Chloral can be produced by chlorination of ethanol, as reported in 1832 by Justus von Liebig. Chloral can also be produced by the reaction of acetaldehyde with chlorine by replacement of the hydrogen atoms of the methyl group. Chlorine reacts with acetaldehyde at room temperature to give mono-chloroacetaldehyde. Increasing the temperature to 70 to 80 °C gives dichloroacetaldehyde, and at a temperature of 80 to 90 °C trichloroacetadehyde, (chloral) is formed.
CH3CH=O + Cl2 → CH2ClCH=O + HCl
CH2ClCH=O + Cl2 → CHCl2CH=O + HCl
CHCl2CH=O + Cl2 → CCl3CH=O + HCl
Uses of Chloral: This chemical is widely used as sedative and hypnotic substance. Chloral is also used to form chloroform by treating it with sodium hydroxide. It is treated with chlorobenzene in the presence of a catalytic amount of sulfuric acid:
Cl3CCHO + 2 C6H5Cl → Cl3CCH(C6H4Cl)2 + H2O
When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(=O)C(Cl)(Cl)Cl
(2)InChI: InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
(3)InChIKey: HFFLGKNGCAIQMO-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LC50 | inhalation | 5900mg/m3/4H (5900mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0571197, |
| mammal (species unspecified) | LD50 | oral | 710mg/kg (710mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974. | |
| mouse | LD50 | intraperitoneal | 600mg/kg (600mg/kg) | Bollettino Chimico Farmaceutico. Vol. 111, Pg. 293, 1972. | |
| rat | LC50 | inhalation | 440mg/m3/4H (440mg/m3) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0533728 |