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Chloral hydrate

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Name

Chloral hydrate

EINECS 206-117-5
CAS No. 302-17-0 Density 1.814 g/cm3
PSA 40.46000 LogP 0.66730
Solubility 660 g/100ml in water Melting Point 57 °C(lit.)
Formula C2H3Cl3O2 Boiling Point 96.3 °C at 760 mmHg
Molecular Weight 165.404 Flash Point 57.3 °C
Transport Information UN 3286 3/PG 2 Appearance colourless crystals with a pentrating odour
Safety 26-45-25-23-36/37-16-27 Risk Codes 25-36/38-39/23/24/25-23/24/25-11-36/37/38
Molecular Structure Molecular Structure of 302-17-0 (Chloral hydrate) Hazard Symbols ToxicT, FlammableF
Synonyms

Chloralhydrate (8CI);1,1,1-Trichloro-2,2-dihydroxyethane;2,2,2-Trichloro-1,1-ethanediol;Bi 3411;Chloral, monohydrate;Chloraldurat;TCA;

Article Data 27

Chloral hydrate Synthetic route

75-87-6

chloral

302-17-0

chloral hydrate

Conditions
ConditionsYield
In tetrachloromethane45%
With water Thermodynamic data; ΔH;
With water
In water
473-34-7

N,N-dichloro-p-toluenesulfonamide

79-01-6

Trichloroethylene

A

302-17-0

chloral hydrate

B

83790-89-0

N-(2,2,2-trichloro-1-hydroxyethyl)4-methylbenzenesulfonamide

C

93018-67-8

N-(2,2,2-trichloro-1-p-toluenesulfonamidoethyl)-p-toluenesulfonamide

D

70-55-3

toluene-4-sulfonamide

Conditions
ConditionsYield
With water; tin(IV) chloride at 20 - 22℃; for 1560h; Product distribution; other time, temperature, Lewis acid (AlCl3);A .11 g
B 37.9%
C 2.7%
D 2.9%
64-17-5

ethanol

302-17-0

chloral hydrate

Conditions
ConditionsYield
With water; chlorine
593-63-5

chloroacetylene

302-17-0

chloral hydrate

Conditions
ConditionsYield
With sodium hypochlorite; water; boric acid
613-94-5

benzoic acid hydrazide

A

302-17-0

chloral hydrate

B

benzoic acid-[N'-(2,2,2-trichloro-1-hydroxy-ethyl)-hydrazide]

75-07-0

acetaldehyde

302-17-0

chloral hydrate

Conditions
ConditionsYield
With water Chlorieren;
123-63-7

paracetaldehyde

302-17-0

chloral hydrate

Conditions
ConditionsYield
With water Chlorieren;
107-07-3

2-chloro-ethanol

302-17-0

chloral hydrate

Conditions
ConditionsYield
With water; chlorine at 90℃;
With water; iodine; chlorine at 90℃;
109-94-4

formic acid ethyl ester

302-17-0

chloral hydrate

Conditions
ConditionsYield
With sulfuryl dichloride at 170℃;
75-87-6

chloral

147624-92-8

2,2-Dihydroxy-3-oxo-pent-4-enoic acid tert-butyl ester

A

302-17-0

chloral hydrate

B

117917-40-5

2,3-Dioxo-pent-4-enoic acid tert-butyl ester

Conditions
ConditionsYield
In acetone Equilibrium constant; Thermodynamic data; ΔH;

Chloral hydrate Chemical Properties

IUPAC Name: 2,2,2-Trichloroethane-1,1-diol 
Following is the structure of Chloral hydrate (CAS NO.302-17-0):
                
Molecular Formula: C2H3Cl3O2
Molecular Weight: 165.4
EINECS: 206-117-5
Storage temp.: 0-6 °C 
Water Solubility: 660 g/100 mL 
Index of Refraction: 1.545
Molar Refractivity: 28.85 cm3
Molar Volume: 91.1 cm3
Density: 1.814 g/cm3
Flash Point: 57.3 °C
Melting point:  57 °C(lit.)
Surface Tension: 59.3 dyne/cm
Enthalpy of Vaporization: 39.15 kJ/mol
Boiling Point: 96.3 °C at 760 mmHg
Vapour Pressure: 25.6 mmHg at 25 °C
Product Categories of Chloral hydrate (CAS NO.302-17-0): Miscellaneous; Organics; Method 551EPA; Method 8240; 500 Series Drinking Water Methods; 8000 Series Solidwaste Methods; EPA
Stability of Chloral hydrate (CAS NO.302-17-0): Stable, but may be air or light sensitive. Incompatible with alcohols, cyanides, iodine, strong bases, carbonates.
Canonical SMILES: C(C(Cl)(Cl)Cl)(O)O
InChI: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKey: RNFNDJAIBTYOQL-UHFFFAOYSA-N

Chloral hydrate Uses

 Chloral hydrate (CAS NO.302-17-0) is mainly used as pesticides,pharmaceutical intermediates, also used to produce Chloroform and chloral.

Chloral hydrate Toxicity Data With Reference

1.    

mrc-smc 15 mmol/L

    MUREAV    Mutation Research. 141 (1984),19.
2.    

sce-hmn:lym 54 mg/L

    AGTQAH    Annales de Genetique. 24 (1981),105.
3.    

orl-mus TDLo:10 mg/kg:CAR

    CDPRD4    Cancer Detection and Prevention. 9 (1986),279.
4.    

orl-wmn TDLo:465 mg/kg:EYE,BPR

    AMSVAZ    Acta Medica Scandinavica. 223 (1988),269.
5.    

orl-hmn LDLo:4 mg/kg

    PHBTH*    Pharmacology: Basis of Therapy. 3 (1967),132.
6.    

orl-hmn TDLo:300 mg/kg:CNS,CVS

    BMJOAE    British Medical Journal. 2 (1977),994.
7.    

unr-cld TDLo:48 mg/kg/6H-I:BPR AACRAT 65,691,86

8.    

unk-man LDLo:103 mg/kg

    85DCAI    Poisoning; Toxicology, Symptoms, Treatments. 2 (1970),73.
9.    

unr-inf TDLo:160 mg/kg/3D-I:CVS AACRAT 65,691,86

10.    

rec-cld TDLo:97 mg/kg:CVS AACRAT 65,691,86

11.    

orl-rat LD50:479 mg/kg

    TXAPA9    Toxicology and Applied Pharmacology. 18 (1971),185.
12.    

skn-rat LD50:3030 mg/kg

  

Chloral hydrate Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Chloral hydrate Safety Profile

A human poison by ingestion and possibly other routes. Poison experimentally by ingestion, intravenous, and rectal routes. Moderately toxic by subcutaneous, parenteral, and intraperitoneal routes. Experimental reproductive effects. Human systemic effects by ingestion: general anesthetic, cardiac arrhythmias, blood pressure depression, eye effects, coma, pulse rate increase, arrhythmias. Human mutation data reported. Questionable carcinogen with experimental carcinogenic and tumorigenic data by skin contact. A sedative, anesthetic, and narcotic. Combustible when exposed to heat or flame. When heated to decomposition it emits toxic fumes of Cl.
Hazard Codes: ToxicTFlammableF
Risk Statements: 25-36/38-39-23/24/25-11-36/37/38 
R25 :Toxic if swallowed. 
R36/38:Irritating to eyes and skin. 
R39:Danger of very serious irreversible effects. 
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed. 
R11:Highly flammable. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-45-25-23-36/37-16-27 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S25:Avoid contact with eyes. 
S23:Do not breathe vapour. 
S36/37:Wear suitable protective clothing and gloves. 
S16:Keep away from sources of ignition. 
S27:Take off immediately all contaminated clothing.
RIDADR: UN 3286 3/PG 2
WGK Germany: 2
RTECS: FM8750000
HazardClass: 6.1(b)
PackingGroup: III

Chloral hydrate Specification

 Chloral hydrate (CAS NO.302-17-0) is also named as ,1,1-trichloro-2,2-ethanediol; 2,2,2-Trichloro-1,1-ethanediol; aquachloral; bi 3411; chloraldurat; dormal; Escre; felsules; hydral; trichloroacetaldehyde hydrate; Trichloroacetaldehyde Monohydrate; TCA,and so on.

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