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5100-34-5 molecular structure
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ethyl 3-isocyanatopropanoate

ChemBase ID: 90194
Molecular Formular: C6H9NO3
Molecular Mass: 143.14056
Monoisotopic Mass: 143.05824315
SMILES and InChIs

SMILES:
O=C=NCCC(=O)OCC
Canonical SMILES:
CCOC(=O)CCN=C=O
InChI:
InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
InChIKey:
XBSGYVHOINMTIM-UHFFFAOYSA-N

Cite this record

CBID:90194 http://www.chembase.cn/molecule-90194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-isocyanatopropanoate
IUPAC Traditional name
ethyl 3-isocyanatopropanoate
Synonyms
Ethyl 3-isocyanatopropionate
3-Isocyanatopropionic acid ethyl ester
Ethyl 3-isocyanatopropanoate
ETHYL 3-ISOCYANATOPROPIONATE
3-异氰酰丙酸乙酯
CAS Number
5100-34-5
MDL Number
MFCD00078461
Beilstein Number
1705618
PubChem SID
162077032
24871592
PubChem CID
2733373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.17507853  LogD (pH = 7.4) 0.17507853 
Log P 0.17507853  Molar Refractivity 33.6399 cm3
Polarizability 13.150592 Å3 Polar Surface Area 55.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
68 °C/3 mmHg(lit.) expand Show data source
74-75°C/4mm expand Show data source
74-75°C/4mm expand Show data source
Flash Point
199.4 °F expand Show data source
92°C expand Show data source
92°C(197°F) expand Show data source
93 °C expand Show data source
Density
1.087 expand Show data source
1.087 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4290 expand Show data source
n20/D 1.429(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
UN2206 expand Show data source
MSDS Link
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
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
20/22-36/37/38-42 expand Show data source
Safety Statements
23-26-36 expand Show data source
23-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H315-H319-H335-H334-H227 expand Show data source
GHS Precautionary statements
P260-P280H-P305+P351+P338-P309-P310 expand Show data source
P261-P280-P305 + P351 + P338 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 2206 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
OCNCH2CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 479012 external link
Packaging
2, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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