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302-17-0 molecular structure
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2,2,2-trichloroethane-1,1-diol

ChemBase ID: 1347
Molecular Formular: C2H3Cl3O2
Molecular Mass: 165.40302
Monoisotopic Mass: 163.91986238
SMILES and InChIs

SMILES:
ClC(Cl)(Cl)C(O)O
Canonical SMILES:
OC(C(Cl)(Cl)Cl)O
InChI:
InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKey:
RNFNDJAIBTYOQL-UHFFFAOYSA-N

Cite this record

CBID:1347 http://www.chembase.cn/molecule-1347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloroethane-1,1-diol
IUPAC Traditional name
tosyl
Brand Name
Somnote
Aquachloral Supprettes
Synonyms
Trichloroacetaldehyde hydrate
Chloral hydrate solution
Chloral hydrate solution
‘Ground joint separation aid’ Fluka
Chloral hydrate
Chloral hydrate
Trichloroacetaldehyde monohydrate
Tradenames: Aquachloral, Novo-Chlorhydrate, Somnos, Noctec, Somnote
水合氯醛 溶液
水合氯醛 溶液
`磨口连接头分离助剂' Fluka
三氯乙醛 水合物
氯醛 水合物
CAS Number
302-17-0
EC Number
206-117-5
MDL Number
MFCD00044479
Beilstein Number
1698497
PubChem SID
46507155
24893053
160964807
24853847
24849282
PubChem CID
2707
CHEBI ID
28142
ATC CODE
N05CC01
CHEMBL
455917
Chemspider ID
2606
DrugBank ID
DB01563
KEGG ID
D00265
Unique Ingredient Identifier
418M5916WG
Wikipedia Title
Chloral_hydrate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 9.509397  H Acceptors
H Donor LogD (pH = 5.5) 0.69231254 
LogD (pH = 7.4) 0.6889953  Log P 0.69235504 
Molar Refractivity 29.2457 cm3 Polarizability 11.635822 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.88  LOG S -0.58 
Solubility (Water) 4.34e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
793 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)] expand Show data source
Apperance
Colorless solid expand Show data source
Melting Point
57 °C(lit.) expand Show data source
57°C expand Show data source
Boiling Point
98°C expand Show data source
Flash Point
16 °C expand Show data source
60.8 °F expand Show data source
Density
1.20 g/mL at 20 °C expand Show data source
1.43 g/mL at 20 °C expand Show data source
1.91 g/cm3 expand Show data source
Hydrophobicity(logP)
0.99 [HANSCH,C ET AL. (1995)] expand Show data source
pKa
9.66, 11.0 expand Show data source
pH
3.5-5.5 (20 °C, 10%) expand Show data source
RTECS
FM8750000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3286 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-36/38-39/23/24/25 expand Show data source
25-36/38 expand Show data source
R22 R36 R37 R38 expand Show data source
Safety Statements
16-26-36/37-45 expand Show data source
25-45 expand Show data source
26-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H312-H315-H319-H332-H370 expand Show data source
H301-H315-H319 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P305 + P351 + P338-P307 + P311 expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3286 3/PG 2 expand Show data source
Drug Control
USDEA Schedule IV expand Show data source
Admin Routes
Oral codeine/syrup, rectal suppository expand Show data source
Bioavailability
well absorbed expand Show data source
Excretion
bile, feces, urine (various metabolites not unchanged) expand Show data source
Half Life
8–10 hours in plasma expand Show data source
Metabolism
converted to trichloroethanol, hepatic and renal expand Show data source
Legal Status
Schedule IV (US) expand Show data source
Pregnancy Category
C (US) expand Show data source
Purity
≥98.0% (T) expand Show data source
≥99.5% expand Show data source
≥99.7% expand Show data source
99.5-101% expand Show data source
Concentration
1 g/mL expand Show data source
Grade
p.a. expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Compostion
chloral hydrate, 32% expand Show data source
methanol, 26% expand Show data source
Suitability
complies for appearance of solution expand Show data source
complies for reaction against H2SO4 expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
Impurities
≤0.002% heavy metals (as Pb) expand Show data source
≤0.1% non-volatile matter expand Show data source
chlor alcoholate, complies expand Show data source
organic volatile impurities, complies (GC) expand Show data source
residual solvents, complies expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
Quality
crystallized expand Show data source
meets analytical specification of Ph. Eur., BP, USP expand Show data source
Linear Formula
Cl3CCH(OH)2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
DrugBank - DB01563 external link
Item Information
Drug Groups illicit; experimental
Description 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. [PubChem]
Indication Mainly used as a hyponotic in the treatment of insomnia; however, it is only effective as a hypnotic for short-term use. May be used as a routine sedative preoperatively to decrease anxiety and cause sedation and/or sleep with respiration depression or cough reflex.
Biotransformation Metabolized by the liver and erythrocytes to form trichloroethanol, an active metabolite. This reaction is catalyzed by alcohol dehydrogenase and other enzymes. Oxidation of chloral hydrate and trichloroethanol to trichloroacetic acid in the liver and kidneys also occurs to a lesser extent. Trichloroethanol also undergoes glucuronidation to produce an inactive metabolism.
Absorption Rapidly absorbed in the GI tract following oral or rectal administration. Chloral hydrate and its active metabolite, trichloroethanol, have been detected in CSF, umbilical cord blood, fetal blood, and amniotic fluid.
Elimination Trichloroethanol, trichloroethanol glucuronide, and trichloroacetic acid are excreted in the urine. Some trichloroethanol glucuronide may be secreted into bile and excreted in the feces.
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich - C8383 external link
Application
Sedative/hypnotic that is used as an anesthetic for laboratory and farm animals.
Sigma Aldrich - 23100 external link
Other Notes
Sales restrictions may apply
Sigma Aldrich - 84670 external link
Application
medium for the separation of ground joints sticking together
Other Notes
Sales restrictions may apply

REFERENCES

REFERENCES

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PATENTS

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