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3019-71-4 molecular structure
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trichloroethanecarbonyl isocyanate

ChemBase ID: 149032
Molecular Formular: C3Cl3NO2
Molecular Mass: 188.3966
Monoisotopic Mass: 186.89946129
SMILES and InChIs

SMILES:
C(=NC(=O)C(Cl)(Cl)Cl)=O
Canonical SMILES:
O=C=NC(=O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
InChIKey:
GRNOZCCBOFGDCL-UHFFFAOYSA-N

Cite this record

CBID:149032 http://www.chembase.cn/molecule-149032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trichloroethanecarbonyl isocyanate
IUPAC Traditional name
trichloroethanecarbonyl isocyanate
Synonyms
Trichloroacetyl isocyanate
三氯乙酰异氰酸酯
三氯乙酰基异氰酸酯
CAS Number
3019-71-4
EC Number
221-165-7
MDL Number
MFCD00002033
Beilstein Number
971201
PubChem SID
24853009
162243201
24889445
PubChem CID
76400

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76400 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0225978  LogD (pH = 7.4) 1.0225978 
Log P 1.0225978  Molar Refractivity 33.322 cm3
Polarizability 12.901277 Å3 Polar Surface Area 46.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
58-60°C/20mm expand Show data source
80-85 °C/20 mmHg(lit.) expand Show data source
Flash Point
150.8 °F expand Show data source
65°C(149°F) expand Show data source
66 °C expand Show data source
Density
1.581 g/mL at 25 °C(lit.) expand Show data source
1.585 expand Show data source
Refractive Index
1.4800 expand Show data source
n20/D 1.480 expand Show data source
n20/D 1.480(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2206 expand Show data source
UN2927 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
14-23/24-34-42 expand Show data source
14-23-34-42 expand Show data source
Safety Statements
23-26-30-36/37/39-45 expand Show data source
23-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 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
H311-H314-H331-H334 expand Show data source
H330-H334-H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
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 2206 6.1/PG 3 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
Cl3CCONCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 217328 external link
Application
Reagent for the conversion of alcohols to carbamates.1
Packaging
1, 10 g in ampule
Sigma Aldrich - 91095 external link
Other Notes
Derivatizing reagent for the structural assignment to hydroxy compounds by NMR1,2,3; Used in negative ion chemical ionization mass spectrometry4

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • [2+2]-Cycloaddition with cyclic enol ethers gives fused azetidinones: Tetrahedron, 45, 227 (1989).
  • • Causes characteristic chemical shifts in the ɑ-protons of alcohols by in situ conversion to the carbamates: Anal. Chem., 431 (1965).
  • • Reacts with nucleophiles to give ureas, carbamates, etc., from which the trichloroacetyl group can readily be removed. For reaction of acyl isocyanates with Grignard reagents to give primary carboxamides, see: Tetrahedron Lett., 981 (1975).
  • • Reviews: Chemistry of ɑ-haloisocyanates: Synthesis, 85 (1980). General isocyanate chemistry: Appendix 3.
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PATENTS

PATENTS

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INTERNET

INTERNET

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