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10419-75-7 molecular structure
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(2H5)propanenitrile

ChemBase ID: 148751
Molecular Formular: C3H5N
Molecular Mass: 55.0785
Monoisotopic Mass: 55.04219917
SMILES and InChIs

SMILES:
CCC#N
Canonical SMILES:
CCC#N
InChI:
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3
InChIKey:
FVSKHRXBFJPNKK-UHFFFAOYSA-N

Cite this record

CBID:148751 http://www.chembase.cn/molecule-148751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H5)propanenitrile
IUPAC Traditional name
(2H5)propanenitrile
Synonyms
Propionitrile-d5
丙腈-d5
CAS Number
10419-75-7
MDL Number
MFCD00190504
PubChem SID
24871971
162242926
PubChem CID
6914116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
486167 external link Add to cart Please log in.
Data Source Data ID
PubChem 6914116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.535139  LogD (pH = 7.4) 0.535139 
Log P 0.535139  Molar Refractivity 16.2499 cm3
Polarizability 6.096619 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
-93 °C(lit.) expand Show data source
Boiling Point
97 °C(lit.) expand Show data source
Flash Point
42.8 °F expand Show data source
6 °C expand Show data source
Density
0.842 g/mL at 25 °C expand Show data source
Mass Shift
M+5 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2404 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20-25-27-36 expand Show data source
Safety Statements
9-16-28-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H300-H310-H319-H332 expand Show data source
GHS Precautionary statements
P210-P264-P280-P301 + P310-P302 + P350-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2404 3/PG 2 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Mol. Weight
mol wt 60.06 by atom % calculation expand Show data source
Linear Formula
C2D5CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 486167 external link
Packaging
5 g 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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