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7663-76-5 molecular structure
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3-(2-oxopyrrolidin-1-yl)propanenitrile

ChemBase ID: 148760
Molecular Formular: C7H10N2O
Molecular Mass: 138.1671
Monoisotopic Mass: 138.07931295
SMILES and InChIs

SMILES:
C1CC(=O)N(C1)CCC#N
Canonical SMILES:
N#CCCN1CCCC1=O
InChI:
InChI=1S/C7H10N2O/c8-4-2-6-9-5-1-3-7(9)10/h1-3,5-6H2
InChIKey:
DJTLPNRULHJYAC-UHFFFAOYSA-N

Cite this record

CBID:148760 http://www.chembase.cn/molecule-148760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-oxopyrrolidin-1-yl)propanenitrile
IUPAC Traditional name
3-(2-oxopyrrolidin-1-yl)propanenitrile
Synonyms
2-Oxo-1-pyrrolidinepropionitrile
3-(2-oxopyrrolidin-1-yl)propanenitrile
2-氧代-1-吡咯烷丙腈
CAS Number
7663-76-5
MDL Number
MFCD00020874
PubChem SID
162242935
24848285
PubChem CID
352624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 352624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5829885  LogD (pH = 7.4) -0.5829883 
Log P -0.5829883  Molar Refractivity 36.9179 cm3
Polarizability 13.973085 Å3 Polar Surface Area 44.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
138-140 °C/0.3 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.12 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.488(lit.) expand Show data source
Vapor Pressure
0.28 psi ( 20 °C) expand Show data source
Hydrophobicity(logP)
-0.535 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-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
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C7H10N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136557 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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