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39687-95-1 molecular structure
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methyl 2-isocyanoacetate

ChemBase ID: 150689
Molecular Formular: C4H5NO2
Molecular Mass: 99.088
Monoisotopic Mass: 99.03202841
SMILES and InChIs

SMILES:
COC(=O)C[N+]#[C-]
Canonical SMILES:
[C-]#[N+]CC(=O)OC
InChI:
InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
InChIKey:
CRXFROMHHBMNAB-UHFFFAOYSA-N

Cite this record

CBID:150689 http://www.chembase.cn/molecule-150689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-isocyanoacetate
IUPAC Traditional name
methyl 2-isocyanoacetate
Synonyms
Methyl isocyanoacetate
异氰基乙酸甲酯
CAS Number
39687-95-1
EC Number
254-593-8
MDL Number
MFCD00000006
Beilstein Number
3537963
PubChem SID
24854350
162244850
24881209
PubChem CID
547815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 547815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.10355  H Acceptors
H Donor LogD (pH = 5.5) -2.3345315 
LogD (pH = 7.4) -2.3345315  Log P -2.3345315 
Molar Refractivity 32.3653 cm3 Polarizability 9.244844 Å3
Polar Surface Area 30.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
75-76 °C/10 mmHg(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
1.09 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.417(lit.) expand Show data source
n20/D 1.418 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2922 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
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H314-H332 expand Show data source
GHS Precautionary statements
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 2922 8/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
technical grade expand Show data source
Shipped in
wet ice expand Show data source
Linear Formula
CNCH2COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 238880 external link
Application
Used in the copper-catalyzed, diastereoselective synthesis of oxazolines.1
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 58830 external link
Caution
discolor to brown-yellow on storage
Other Notes
Review1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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