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109-90-0 molecular structure
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isocyanatoethane

ChemBase ID: 118466
Molecular Formular: C3H5NO
Molecular Mass: 71.0779
Monoisotopic Mass: 71.03711379
SMILES and InChIs

SMILES:
C(=NCC)=O
Canonical SMILES:
CCN=C=O
InChI:
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
InChIKey:
WUDNUHPRLBTKOJ-UHFFFAOYSA-N

Cite this record

CBID:118466 http://www.chembase.cn/molecule-118466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isocyanatoethane
IUPAC Traditional name
ethane, isocyanato-
Synonyms
isocyanatoethane
Ethyl isocyanate
异氰酸乙酯
CAS Number
109-90-0
EC Number
203-717-9
MDL Number
MFCD00002042
Beilstein Number
773743
PubChem SID
24894506
162098085
PubChem CID
8022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.31418842  LogD (pH = 7.4) 0.31418842 
Log P 0.31418842  Molar Refractivity 18.0868 cm3
Polarizability 6.785773 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
60 °C(lit.) expand Show data source
Flash Point
-10 °C expand Show data source
14 °F expand Show data source
Density
0.898 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.379 expand Show data source
n20/D 1.381(lit.) expand Show data source
Vapor Pressure
4.34 psi ( 20 °C) expand Show data source
Partition Coefficient
-0.139 expand Show data source
RTECS
NQ8825000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2481 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
Packing Group
1 expand Show data source
Risk Statements
11-20/21-25-36/37/38-42 expand Show data source
Safety Statements
16-26-36/37/39-45 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 + H332-H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P210-P261-P280-P301 + P310-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) expand Show data source
RID/ADR
UN 2481 3/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Contains
~0.2% acetyl chloride as stabilizer expand Show data source
Linear Formula
C2H5NCO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E33300 external link
Packaging
5, 25, 500 g in glass bottle
Sigma Aldrich - 04200 external link
Caution
may become turbid on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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