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43036-06-2 molecular structure
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3-(1H-pyrrol-1-yl)propanenitrile

ChemBase ID: 101555
Molecular Formular: C7H8N2
Molecular Mass: 120.15182
Monoisotopic Mass: 120.06874827
SMILES and InChIs

SMILES:
N#CCCn1cccc1
Canonical SMILES:
N#CCCn1cccc1
InChI:
InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
InChIKey:
IYOLJLGYJMJLSU-UHFFFAOYSA-N

Cite this record

CBID:101555 http://www.chembase.cn/molecule-101555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-pyrrol-1-yl)propanenitrile
IUPAC Traditional name
3-(pyrrol-1-yl)propanenitrile
Synonyms
3-(1H-pyrrol-1-yl)propanenitrile
1-Pyrrolepropionitrile
1-(2-Cyanoethyl)pyrrole
1-吡咯丙腈
N-2-氰乙基吡咯
CAS Number
43036-06-2
EC Number
256-051-6
MDL Number
MFCD00003092
PubChem SID
162088889
24893134
PubChem CID
96527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0497509  LogD (pH = 7.4) 1.0497509 
Log P 1.0497509  Molar Refractivity 35.4768 cm3
Polarizability 13.399359 Å3 Polar Surface Area 28.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
132-133 °C/10 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.048 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.51(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
26-37/39 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
≥99% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C91352 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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