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56011-12-2 molecular structure
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2,2-diethoxypropanenitrile

ChemBase ID: 80220
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
N#CC(C)(OCC)OCC
Canonical SMILES:
CCOC(C#N)(OCC)C
InChI:
InChI=1S/C7H13NO2/c1-4-9-7(3,6-8)10-5-2/h4-5H2,1-3H3
InChIKey:
QPFCLGADWIWYFW-UHFFFAOYSA-N

Cite this record

CBID:80220 http://www.chembase.cn/molecule-80220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-diethoxypropanenitrile
IUPAC Traditional name
2,2-diethoxypropanenitrile
Synonyms
2,2-Diethoxypropionitrile
2,2'-Diethoxypropanenitrile
2,2-二乙氧基丙腈
CAS Number
56011-12-2
MDL Number
MFCD00209573
PubChem SID
24861691
162067340
PubChem CID
566609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 566609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2054412  LogD (pH = 7.4) 1.2054412 
Log P 1.2054412  Molar Refractivity 38.5267 cm3
Polarizability 14.872867 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
60 °C/20 mmHg(lit.) expand Show data source
Flash Point
111.2 °F expand Show data source
44 °C expand Show data source
Density
0.918 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.398(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 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
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3C(OC2H5)2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 349615 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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