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Product No: AW7396

Chloral Hydrate, 99%

Name: Chloral Hydrate
Brand: Chempure

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CAS Number

302-17-0

Molecular Weight

165.39

Formula

C2H3Cl3O2

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IUPAC name	2,2,2-trichloroethane-1,1-diol
canonical smiles	C(C(Cl)(Cl)Cl)(O)O
inchi	InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
inchi key	RNFNDJAIBTYOQL-UHFFFAOYSA-N
molecular formula	C2H3Cl3O2
synonyms	chloral hydrate 302-17-0 2,2,2-Trichloroethane-1,1-diol Trichloroacetaldehyde hydrate Noctec
Compound Description	Transparent colorless crystals or white crystalline solid. Aromatic penetrating slightly acrid odor and a slightly bitter caustic taste. Alcoholic solution does not at once redden moistened blue litmus paper. Chloral hydrate is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is an organochlorine compound, an aldehyde hydrate and an ethanediol. Chloral hydrate is a DEA Schedule IV controlled substance. Substances in the DEA Schedule IV have a low potential for abuse relative to substances in Schedule III. It is a Depressants substance. A hypnotic and sedative used in the treatment of insomnia. The safety margin is too narrow for chloral hydrate to be used as a general anesthetic in humans, but it is commonly used for that purpose in animal experiments. It is no longer considered useful as an anti-anxiety medication. Chloral hydrate is a mild hypnotic that is used to treat simple insomnia. Despite many years of use, chloral hydrate has not been implicated in causing serum enzyme elevations or clinically apparent liver injury. Chloral Hydrate is a synthetic monohydrate of chloral with sedative, hypnotic, and anticonvulsive properties. Chloral hydrate is converted to the active compound trichloroethanol by hepatic alcohol dehydrogenase. The agent interacts with various neurotransmitter-operated ion channels, thereby enhancing gamma-aminobutyric acid -A receptor mediated chloride currents and inhibiting amino acid receptor-activated ion currents. In addition, chloral hydrate enhances the agonistic effects of glycine receptors, inhibits AMPA-induced calcium influx in cortical neurons, and facilitates 5-HT 3 receptor-mediated currents in ganglionic neurons. Overall, this results in a depressive effect on the central nervous system. Chloral Hydrate can cause cancer according to California Labor Code. A hypnotic and sedative used in the treatment of INSOMNIA. See also: Chloral ; Chloral Hydrate; Magnesium Sulfate; Pentobarbital .

Computed Properties

Molecular Weight:	165.40 g/mol
XLogP3:	1
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	0
Exact Mass:	163.919862 g/mol
Monoisotopic Mass:	163.919862 g/mol
Topological Polar Surface Area:	40.5 Å²
Heavy Atom Count:	7
Formal Charge:	0
Complexity:	56.4
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Chloral Hydrate

Neopentyl glycol

2-Amino-2-methyl-1,3-propanediol

Cyclopropylmethanol

trans-1,2-Cyclohexanediol

(3R,4R)-3,4-dihydroxyoxolan-2-one

1,2-Cyclohexanediol

3-Mercapto-2-butanol

trans-1,2-Cyclopentanediol

3-Methyl-3-buten-2-ol

Chlorodifluoroacetamide

Trifluoroacetamide

Trifluoroacetaldehyde hydrate

Butanediol

1,1-Dihydroxypropan-2-one

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (99.13%) Skin Irrit. 2 (100%) Eye Irrit. 2 (99.13%) Acute toxicity - category 3 Eye irritation - category 2 Skin irritation - category 2 Acute toxicity (Oral) - Category 4 Skin corrosion/irritation - Category 1 Serious eye damage/eye irritation - Category 1 Germ cell mutagenicity - Category 1B Specific target organ toxicity - Single exposure - Category 1 (central nervous system, heart), Category 3 (narcotic effects) Specific target organ toxicity - Repeated exposure - Category 1 (central nervous system), Category 2 (liver) Carcinogenicity - Category 1B Carcinogens Acute Tox. 3 * Skin Irrit. 2 Eye Irrit. 2
precautionary statement codes	P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501
hazard statements	H301 (99.13%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (99.13%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
hazards summary	A skin, eye, and respiratory tract irritant. A CNS depressant. A skin and mucous membrane irritant. May cause eye injury. A skin and eye irritant. An irritant. Liver injury reported after lethal doses, but not after therapeutic doses.

toxicity summary

IDENTIFICATION: Chloral hydrate is used in human and veterinary medicine as a sedative and hypnotic drug. HUMAN EXPOSURE: The major route of exposure of the general public is from drinking water, as chloral hydrate is formed when drinking water is disinfected with chlorine. Since chloral hydrate is a metabolite of trichloroethylene and tetrachloroethylene, people will be exposed to chloral hydrate if they are exposed to these chemicals. The public will be exposed to the metabolites of chloral hydrate, trichloroacetic acid and dichloroacetic acid, as these chemicals are also formed when drinking water is disinfected with chlorine. In its use as a sedative for people, the metabolite trichloroethanol is responsible for the pharmacologic effect. No quantitative information is available from occupational exposure. Chloral hydrate is irritating to the skin and mucous membranes and often causes gastric distress, nausea and vomiting at the recommended clinical dose. An overdose of this drug produces ataxia, lethargy, deep coma, respiratory depression, hypotension and cardiac arrhythmia. There is some evidence of hepatic injury in people surviving near lethal acute overdoses. Despite its long use in human medicine there is no published information on toxicity in controlled studies in humans following extended exposure. Chloral hydrate is completely absorbed and rapidly metabolized following oral admin. In humans the half-life of trichloroethanol and its glucuronide is about 8 hr; the half-life of trichloroacetic acid is about 4 days. Some data suggest that half-life of trichloroethanol is incr several fold in pre-term and full term infants compared with toddlers and adults. The major routes of excretion of the metabolites of chloral hydrate is elimination in the urine.Chloral hydrate and its metabolites have been found in milk from women treated with this drug. There no carcinogenicity data from humans. ANIMAL STUDIES: Acute administration of chloral hydrate to mice causes loss of coordination . A 90 day study in mice shows no evidence of behavioral changes or other neurotoxicity. Chronic studies in rats and mice show no evidence of behavioral changes and no evidence of histopathological changes in the nervous tissue. A slight detriment in humoral immunity was observed following exposure of mice for 90 days. This drug has been tested for developmental effects in rats and mice. No structural abnormalities were observed. In a neurodevelopmental study in mice, there was a slight effect in passive avoidance learning. Two bioassays in rats show no incr in tumors at any site. Three separate bioassays in male mice showed an incr incidence of liver tumors. The most definitive of these studies shows an incr incidence and multiplicity of liver tumors at each of three exposures. These data show suggestive evidence of carcinogenicity in male mice but are not considered appropriate for conducting a human health risk assessment with a linear response at low exposure. A variety of results show that chloral hydrate is a weak gene mutagen and clastogen. Chloral hydrate induces aneuploidy in a wide variety of cell types.

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Documentation

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About this item

IUPAC name	2,2,2-trichloroethane-1,1-diol
canonical smiles	C(C(Cl)(Cl)Cl)(O)O
inchi	InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
inchi key	RNFNDJAIBTYOQL-UHFFFAOYSA-N
molecular formula	C2H3Cl3O2
synonyms	chloral hydrate 302-17-0 2,2,2-Trichloroethane-1,1-diol Trichloroacetaldehyde hydrate Noctec
Compound Description	Transparent colorless crystals or white crystalline solid. Aromatic penetrating slightly acrid odor and a slightly bitter caustic taste. Alcoholic solution does not at once redden moistened blue litmus paper. Chloral hydrate is an organochlorine compound that is the hydrate of trichloroacetaldehyde. It has a role as a sedative, a general anaesthetic, a mouse metabolite and a xenobiotic. It is an organochlorine compound, an aldehyde hydrate and an ethanediol. Chloral hydrate is a DEA Schedule IV controlled substance. Substances in the DEA Schedule IV have a low potential for abuse relative to substances in Schedule III. It is a Depressants substance. A hypnotic and sedative used in the treatment of insomnia. The safety margin is too narrow for chloral hydrate to be used as a general anesthetic in humans, but it is commonly used for that purpose in animal experiments. It is no longer considered useful as an anti-anxiety medication. Chloral hydrate is a mild hypnotic that is used to treat simple insomnia. Despite many years of use, chloral hydrate has not been implicated in causing serum enzyme elevations or clinically apparent liver injury. Chloral Hydrate is a synthetic monohydrate of chloral with sedative, hypnotic, and anticonvulsive properties. Chloral hydrate is converted to the active compound trichloroethanol by hepatic alcohol dehydrogenase. The agent interacts with various neurotransmitter-operated ion channels, thereby enhancing gamma-aminobutyric acid -A receptor mediated chloride currents and inhibiting amino acid receptor-activated ion currents. In addition, chloral hydrate enhances the agonistic effects of glycine receptors, inhibits AMPA-induced calcium influx in cortical neurons, and facilitates 5-HT 3 receptor-mediated currents in ganglionic neurons. Overall, this results in a depressive effect on the central nervous system. Chloral Hydrate can cause cancer according to California Labor Code. A hypnotic and sedative used in the treatment of INSOMNIA. See also: Chloral ; Chloral Hydrate; Magnesium Sulfate; Pentobarbital .

Computed Properties

Molecular Weight:	165.40 g/mol
XLogP3:	1
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	0
Exact Mass:	163.919862 g/mol
Monoisotopic Mass:	163.919862 g/mol
Topological Polar Surface Area:	40.5 Å²
Heavy Atom Count:	7
Formal Charge:	0
Complexity:	56.4
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Chloral Hydrate

Neopentyl glycol

2-Amino-2-methyl-1,3-propanediol

Cyclopropylmethanol

trans-1,2-Cyclohexanediol

(3R,4R)-3,4-dihydroxyoxolan-2-one

1,2-Cyclohexanediol

3-Mercapto-2-butanol

trans-1,2-Cyclopentanediol

3-Methyl-3-buten-2-ol

Chlorodifluoroacetamide

Trifluoroacetamide

Trifluoroacetaldehyde hydrate

Butanediol

1,1-Dihydroxypropan-2-one

hazard signal	Danger
hazard classes and categories	Acute Tox. 3 (99.13%) Skin Irrit. 2 (100%) Eye Irrit. 2 (99.13%) Acute toxicity - category 3 Eye irritation - category 2 Skin irritation - category 2 Acute toxicity (Oral) - Category 4 Skin corrosion/irritation - Category 1 Serious eye damage/eye irritation - Category 1 Germ cell mutagenicity - Category 1B Specific target organ toxicity - Single exposure - Category 1 (central nervous system, heart), Category 3 (narcotic effects) Specific target organ toxicity - Repeated exposure - Category 1 (central nervous system), Category 2 (liver) Carcinogenicity - Category 1B Carcinogens Acute Tox. 3 * Skin Irrit. 2 Eye Irrit. 2
precautionary statement codes	P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501
hazard statements	H301 (99.13%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (99.13%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
hazards summary	A skin, eye, and respiratory tract irritant. A CNS depressant. A skin and mucous membrane irritant. May cause eye injury. A skin and eye irritant. An irritant. Liver injury reported after lethal doses, but not after therapeutic doses.

toxicity summary

Product No: AW7396

Chloral Hydrate, 99%

Product No: AW7396

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

About this item

Documentation

Certificate of Analysis

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Reviews

Product No: AW7396

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

Require a Sample Certificate of Analysis (COA) ?