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Chloral

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Name

Chloral

EINECS 200-911-5
CAS No. 75-87-6 Density 1.5121 g/cm3
PSA 17.07000 LogP 1.55550
Solubility forms soluble hydrate in water; miscible with ethanol, diethyl ether and chloroform Melting Point -57.5°C
Formula C2HCl3O Boiling Point 97.8 °C at 760 mmHg
Molecular Weight 147.388 Flash Point 14.9 °C
Transport Information UN 2075 Appearance colourless oily liquid with a pungent odour
Safety 26-36/37-45-7/9 Risk Codes 23-36/37/38
Molecular Structure Molecular Structure of 75-87-6 (Trichloroacetaldehyde) Hazard Symbols ToxicT
Synonyms

Acetaldehyde,trichloro- (9CI);Chloral (8CI);2,2,2-Trichloroacetaldehyde;2,2,2-Trichloroethanal;Anhydrous chloral;Grasex;Sporotal 100;Trichloroacetaldehyde;Trichloroethanal;

Article Data 138

Chloral Synthetic route

16967-79-6

trichloroethylene epoxide

75-87-6

chloral

Conditions
ConditionsYield
With sulfuric acid at 100℃; for 2h;100%
iron(III) chloride at 60℃; for 1h; sealed tube; Yield given;
302-17-0

chloral hydrate

75-87-6

chloral

Conditions
ConditionsYield
With phosphorus pentoxide; sulfuric acid99%
With diethyl ether; water; chlorine at 80℃;
With sulfuric acid
76-02-8

Trichloroacetyl chloride

75-87-6

chloral

Conditions
ConditionsYield
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
ConditionsYield
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
123-63-7

paracetaldehyde

A

107-20-0

2-chloroethanal

B

79-02-7

2,2-dichloroacetaldehyde

C

75-87-6

chloral

Conditions
ConditionsYield
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%
73501-02-7

5-(p-methoxyphenyl)-2-trichloromethyl-1,3,4-oxathiazole

623-47-2

propynoic acid ethyl ester

A

76162-57-7

ethyl 3-(p-methoxyphenyl)isothiazole-4-carboxylate

B

76162-58-8

ethyl 3-(p-methoxyphenyl)isothiazole-5-carboxylate

C

75-87-6

chloral

D

874-90-8

4-methoxybenzonitrile

E

S

S

Conditions
ConditionsYield
In 1,3,5-trimethyl-benzene at 161℃; for 19h;A 17%
B 13%
C n/a
D 68%
E n/a
79-01-6

Trichloroethylene

75-87-6

chloral

Conditions
ConditionsYield
With tetrachloromethane; chlorine monoxide at -20℃;
With hypochloric acid
79-01-6

Trichloroethylene

A

79-36-7

dichloroacethyl chloride

B

75-87-6

chloral

Conditions
ConditionsYield
With oxygen Umsetzung der bis 107grad siedenden Anteile des Reaktionsprodukts mit Metallchloriden wie SbCl5,FeCl3 oder AlCl3;
599-97-3

1,1,1-trichloro-2,2-diethoxy-ethane

75-87-6

chloral

Conditions
ConditionsYield
With sulfuric acid at 150℃;
at 200℃;
2000-40-0

(2,2,2-trichloro-1-hydroxyethyl)urea

A

75-87-6

chloral

B

108-80-5

isocyanuric acid

Conditions
ConditionsYield
at 150℃;

Chloral Consensus Reports

Reported in EPA TSCA Inventory.

Chloral Standards and Recommendations

DOT Classification:  6.1; Label: Poison

Chloral 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

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