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4461-30-7 molecular structure
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2-chloroethanecarbonyl isocyanate

ChemBase ID: 90187
Molecular Formular: C3H2ClNO2
Molecular Mass: 119.50648
Monoisotopic Mass: 118.97740599
SMILES and InChIs

SMILES:
N(=C=O)C(=O)CCl
Canonical SMILES:
ClCC(=O)N=C=O
InChI:
InChI=1S/C3H2ClNO2/c4-1-3(7)5-2-6/h1H2
InChIKey:
MOVMEFHWBOWMFU-UHFFFAOYSA-N

Cite this record

CBID:90187 http://www.chembase.cn/molecule-90187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloroethanecarbonyl isocyanate
IUPAC Traditional name
chloroacetyl isocyanate
Synonyms
Chloroacetyl isocyanate
Chloroacetyl isocyanate
氯乙酰异氰酸酯
CAS Number
4461-30-7
EC Number
224-715-4
MDL Number
MFCD00002034
Beilstein Number
1904273
Merck Index
142117
PubChem SID
162077027
24855702
PubChem CID
78209

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.2347765  H Acceptors
H Donor LogD (pH = 5.5) -0.1924468 
LogD (pH = 7.4) -0.19244681  Log P -0.1924468 
Molar Refractivity 22.5606 cm3 Polarizability 8.923167 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
46-48°C/35mm expand Show data source
50-55 °C/20 mmHg(lit.) expand Show data source
50-55°C/20 mmHg°C expand Show data source
Flash Point
143.6 °F expand Show data source
61°C(141°F) expand Show data source
62 °C expand Show data source
Density
1.403 expand Show data source
1.403 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4630 expand Show data source
n20/D 1.463(lit.) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Corrosive/Store under Nitrogen expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2922 expand Show data source
UN2922 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
14-23-34-42 expand Show data source
14-25-34-42 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
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
H301-H314-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-P301 + P310-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 2922 8/PG 2 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source
tech. 90% expand Show data source
Linear Formula
ClCH2CONCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 259322 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Acyl isocyanates react with Grignard reagents to give N-(chloroacetyl)amides which are readily cleaved by methanolic base or zinc in methanol to give high yields of primary carboxamides: Tetrahedron Lett., 981 (1975). Reaction with amines gives N-substituted-N'-(chloroacetyl)ureas which can also be cleaved regioselectively to N-monosubstituted ureas: Chem. Pharm. Bull., 40, 575 (1992). See also Appendix 3.
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PATENTS

PATENTS

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INTERNET

INTERNET

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