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3010-02-4 molecular structure
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2-(diethylamino)acetonitrile

ChemBase ID: 150200
Molecular Formular: C6H12N2
Molecular Mass: 112.17288
Monoisotopic Mass: 112.10004839
SMILES and InChIs

SMILES:
CCN(CC)CC#N
Canonical SMILES:
CCN(CC#N)CC
InChI:
InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3
InChIKey:
LVPZSMIBSMMLPI-UHFFFAOYSA-N

Cite this record

CBID:150200 http://www.chembase.cn/molecule-150200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethylamino)acetonitrile
IUPAC Traditional name
acetonitrile, (diethylamino)-
Synonyms
2-(Diethylamino)acetonitrile
二乙氨基乙腈
CAS Number
3010-02-4
EC Number
221-130-6
MDL Number
MFCD00001891
PubChem SID
162244361
PubChem CID
44983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D86108 external link Add to cart Please log in.
Data Source Data ID
PubChem 44983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.11708975  LogD (pH = 7.4) 0.42569655 
Log P 0.43971756  Molar Refractivity 34.5492 cm3
Polarizability 13.150498 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
170 °C(lit.) expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Density
0.866 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.426(lit.) expand Show data source
Vapor Pressure
760 mmHg ( 170 °C) expand Show data source
RTECS
AL8575000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
3275 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-23/24/25-41 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H311-H318-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 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 3275 6.1/PG 2 expand Show data source
Purity
95% expand Show data source
Impurities
<3% water expand Show data source
Linear Formula
(C2H5)2NCH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D86108 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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