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1943-83-5 molecular structure
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1-chloro-2-isocyanatoethane

ChemBase ID: 91016
Molecular Formular: C3H4ClNO
Molecular Mass: 105.52296
Monoisotopic Mass: 104.99814143
SMILES and InChIs

SMILES:
ClCCN=C=O
Canonical SMILES:
ClCCN=C=O
InChI:
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
InChIKey:
BCMYXYHEMGPZJN-UHFFFAOYSA-N

Cite this record

CBID:91016 http://www.chembase.cn/molecule-91016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-isocyanatoethane
IUPAC Traditional name
1-chloro-2-isocyanatoethane
Synonyms
1-Chloro-2-isocyanatoethane
2-Chloroethyl isocyanate 97%
2-Chloroethyl isocyanate
1-chloro-2-isocyanatoethane
2-CHLOROETHYL ISOCYANATE
异氰酸 2-氯乙酯
2-氯乙基异氰酸酯
CAS Number
1943-83-5
EC Number
217-734-4
MDL Number
MFCD00002043
Beilstein Number
1071429
PubChem SID
24878322
162077720
24853802
PubChem CID
16035

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.62187034  LogD (pH = 7.4) 0.62187034 
Log P 0.62187034  Molar Refractivity 22.6815 cm3
Polarizability 8.713598 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
135°C expand Show data source
141-142 °C(lit.) expand Show data source
141-142°C expand Show data source
Flash Point
132.8 °F expand Show data source
56 °C expand Show data source
56°C(132°F) expand Show data source
57°C expand Show data source
Density
1.237 expand Show data source
1.237 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.447 expand Show data source
1.4470 expand Show data source
n20/D 1.447 expand Show data source
n20/D 1.447(lit.) expand Show data source
Storage Warning
Flammable/Harmful/Lachrymatory/Moisture Sensitive/Store under inert gas expand Show data source
Moisture Sensitive expand Show data source
RTECS
NQ8450000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN3080 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
3 expand Show data source
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
20/21/22-36/37/38-42 expand Show data source
23/25-34-42 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H312-H315-H319-H332-H334-H335 expand Show data source
H300-H330-H334-H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P342 + P311 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
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Impurities
1,2-dichloroethane expand Show data source
Linear Formula
ClCH2CH2NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 538337 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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