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1656-48-0 molecular structure
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3-(2-cyanoethoxy)propanenitrile

ChemBase ID: 109452
Molecular Formular: C6H8N2O
Molecular Mass: 124.14052
Monoisotopic Mass: 124.06366289
SMILES and InChIs

SMILES:
N#CCCOCCC#N
Canonical SMILES:
N#CCCOCCC#N
InChI:
InChI=1S/C6H8N2O/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2
InChIKey:
BCGCCTGNWPKXJL-UHFFFAOYSA-N

Cite this record

CBID:109452 http://www.chembase.cn/molecule-109452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-cyanoethoxy)propanenitrile
IUPAC Traditional name
propanenitrile, 3,3'-oxybis-
Synonyms
β-CYANOETHYL ETHER
2,2′-Dicyanodiethyl ether
3,3′-Oxydipropionitrile
Bis(2-cyanoethyl) ether
2-Cyanoethyl ether
3,3′-Oxydipropionitrile
2-Cyanoethyl ether
Bis(2-cyanoethyl) ether
3-(2-cyanoethoxy)propanenitrile
2,2′-二氰基二乙醚
3,3'-氧二丙腈
双(2-氰乙基)醚
2-氰基乙醚
3,3'-氧二丙腈
双(2-氰乙基)醚
CAS Number
1656-48-0
EC Number
216-750-9
MDL Number
MFCD00001960
Beilstein Number
1746454
PubChem SID
24893132
162096291
PubChem CID
15452

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.32956076  LogD (pH = 7.4) -0.32956076 
Log P -0.32956076  Molar Refractivity 32.5391 cm3
Polarizability 12.196521 Å3 Polar Surface Area 56.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62 - 64°C expand Show data source
Boiling Point
110-112 °C/0.5 mmHg(lit.) expand Show data source
119-121°C/1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.043 expand Show data source
1.043 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4400 expand Show data source
n20/D 1.441 expand Show data source
n20/D 1.441(lit.) expand Show data source
Hydrophobicity(logP)
-0.757 expand Show data source
RTECS
UG4200000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O(CH2CH2CN)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211110 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C91204 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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