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14149-39-4 molecular structure
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ethane(15N)nitrile

ChemBase ID: 151787
Molecular Formular: C2H3N
Molecular Mass: 42.0453289
Monoisotopic Mass: 42.02358399
SMILES and InChIs

SMILES:
CC#[15N]
Canonical SMILES:
CC#[15N]
InChI:
InChI=1S/C2H3N/c1-2-3/h1H3/i3+1
InChIKey:
WEVYAHXRMPXWCK-LBPDFUHNSA-N

Cite this record

CBID:151787 http://www.chembase.cn/molecule-151787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethane(15N)nitrile
IUPAC Traditional name
ethane(15N)nitrile
Synonyms
Methyl cyanide-15N
Acetonitrile-15N
甲基氰-15N
乙腈-15N
CAS Number
14149-39-4
MDL Number
MFCD00084189
PubChem SID
162245934
24872312
PubChem CID
16213367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487864 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.16539685  LogD (pH = 7.4) -0.16539685 
Log P -0.16539685  Molar Refractivity 11.623 cm3
Polarizability 4.2592 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-48 °C(lit.) expand Show data source
Boiling Point
81-82 °C(lit.) expand Show data source
Flash Point
42.8 °F expand Show data source
6 °C expand Show data source
Density
0.805 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.344(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Mol. Weight
mol wt 42.03 by atom % calculation expand Show data source
Linear Formula
CH3C15N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487864 external link
Packaging
500 mg in ampule
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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