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1196157-67-1 molecular structure
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ethyl 2-(15N)cyano(,1,2-13C3)acetate

ChemBase ID: 136040
Molecular Formular: C5H7NO2
Molecular Mass: 117.08595341
Monoisotopic Mass: 117.05477788
SMILES and InChIs

SMILES:
CCO[13C](=O)[13CH2][13C]#[15N]
Canonical SMILES:
CCO[13C](=O)[13CH2][13C]#[15N]
InChI:
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i3+1,4+1,5+1,6+1
InChIKey:
ZIUSEGSNTOUIPT-PQVJJBODSA-N

Cite this record

CBID:136040 http://www.chembase.cn/molecule-136040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(15N)cyano(,1,2-13C3)acetate
IUPAC Traditional name
ethyl 2-(15N)cyano(,1,2-13C3)acetate
Synonyms
Ethyl cyano-13C, 15N-acetate-1,2-13C2
乙基氰-13C,15N-乙酸酯-1,2-13C2
CAS Number
1196157-67-1
MDL Number
MFCD15144760
PubChem SID
162230311
PubChem CID
71309557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
703850 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.98093  H Acceptors
H Donor LogD (pH = 5.5) 0.22939026 
LogD (pH = 7.4) 0.2182929  Log P 0.22953361 
Molar Refractivity 27.4848 cm3 Polarizability 10.614262 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
207-210 °C expand Show data source
Flash Point
109 °C expand Show data source
228.2 °F expand Show data source
Density
1.100 g/mL at 25 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 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
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 117.04 by atom % calculation expand Show data source
Linear Formula
15N≡13C13CH213COOCH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 703850 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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