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115-20-8 molecular structure
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2,2,2-trichloroethan-1-ol

ChemBase ID: 88531
Molecular Formular: C2H3Cl3O
Molecular Mass: 149.40362
Monoisotopic Mass: 147.92494776
SMILES and InChIs

SMILES:
ClC(Cl)(CO)Cl
Canonical SMILES:
OCC(Cl)(Cl)Cl
InChI:
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
InChIKey:
KPWDGTGXUYRARH-UHFFFAOYSA-N

Cite this record

CBID:88531 http://www.chembase.cn/molecule-88531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloroethan-1-ol
IUPAC Traditional name
trichloroethanol
Synonyms
2,2,2-Trichloroethanol
Trichloroethanol
Trichloroethyl Alcohol
2,2,2-TRICHLOROETHANOL
1-Hydroxy-2,2,2-trichloroethane
2,2,2-Trichloroethan-1-ol
Trichloroethanol
三氯乙醇
2,2,2-三氯乙醇
CAS Number
115-20-8
EC Number
204-071-0
MDL Number
MFCD00004677
Beilstein Number
1697495
Merck Index
149638
PubChem SID
162075472
24900284
24889448
PubChem CID
8259
CHEBI ID
28094
CHEMBL
1171
Chemspider ID
7961
KEGG ID
C07490
Unique Ingredient Identifier
AW835AJ62N
Wikipedia Title
2,2,2-Trichloroethanol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.510456  H Acceptors
H Donor LogD (pH = 5.5) 1.0565789 
LogD (pH = 7.4) 1.0565755  Log P 1.056579 
Molar Refractivity 28.2158 cm3 Polarizability 10.888914 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
17.8 °C(lit.) expand Show data source
17.8°C expand Show data source
17-18°C expand Show data source
Boiling Point
150°C @ 765 mm expand Show data source
151°C expand Show data source
151-153°C expand Show data source
152-154 °C(lit.) expand Show data source
152-154°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.54 g/ml expand Show data source
1.55 g/cm3 expand Show data source
1.56 expand Show data source
1.56 g/mL at 20 °C(lit.) expand Show data source
1.560 expand Show data source
Refractive Index
1.4895 expand Show data source
n20/D 1.49(lit.) expand Show data source
n20/D 1.491 expand Show data source
Vapor Pressure
1 mmHg ( 20 °C) expand Show data source
Vapor Density
5.16 (vs air) expand Show data source
Hydrophobicity(logP)
1.544 expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate, Protect from light expand Show data source
Storage Warning
Harmful/Corrosive/Hygroscopic expand Show data source
Hygroscopic expand Show data source
RTECS
KM3850000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1760 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
22-38-41-67 expand Show data source
22-41-67 expand Show data source
R:34 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-39 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
EU Classification
C9 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318-H336 expand Show data source
H318-H315-H302-H336 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P308+P313-P330-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl3CCH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156977 external link
1 ml = approx. 1.53 g
Sigma Aldrich - T54801 external link
Packaging
100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 91120 external link
Caution
may discolor to brown on storage
Other Notes
A hydrophobic quencher of protein fluorescence, senses the presence of a hydrophobic domain in the vicinity of the tryptophan residues1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Carboxyl groups can be protected as their trichloroethyl esters e.g. by tosic acid-catalyzed esterification: Synthesis, 24 (1979), or DCC-DMAP: J. Am. Chem. Soc., 111, 669 (1989). For esterification of amino acids, using the active ester with 2-Hydroxypyridine, A14522, see: Synthesis, 24 (1979). Cleavage occurs with Zn in AcOH or an aqueous THF buffer under mild conditions: J. Am. Chem. Soc., 88, 852 (1966); Synthesis, 457 (1976); or with NaBH4 in DMF, catalyzed by Se: Synthesis, 693 (1989). See also Appendix 6.
  • • Similarly, carbonyl compounds can be protected as their trichloroethyl acetals, stable to base, but readily cleaved under neutral aprotic conditions by Zn in ethyl acetate or THF: J. Org. Chem., 38, 554 (1973).
  • • Reaction with POCl3 to give the phosphorodichloridate, followed by reaction with 3-Hydroxypropionitrile, L12570, gives 2-cyanoethyl 2,2,2-trichloroethyl phosphorochloridate, a valuable reagent, usually used without purification, for the phosphorylation of nucleosides: Synthesis, 831 (1980).
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PATENTS

PATENTS

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INTERNET

INTERNET

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