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109-96-6 molecular structure
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2,5-dihydro-1H-pyrrole

ChemBase ID: 18921
Molecular Formular: C4H7N
Molecular Mass: 69.10508
Monoisotopic Mass: 69.05784923
SMILES and InChIs

SMILES:
C1=CCNC1
Canonical SMILES:
N1CC=CC1
InChI:
InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
InChIKey:
JVQIKJMSUIMUDI-UHFFFAOYSA-N

Cite this record

CBID:18921 http://www.chembase.cn/molecule-18921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dihydro-1H-pyrrole
IUPAC Traditional name
3-pyrroline
Synonyms
2,5-Dihydropyrrole
3-Pyrroline
3-Pyrroline
3-Pyrroline
2,5-Dihydro-1H-pyrrole
2,5-二氢吡咯
3-吡咯啉
CAS Number
109-96-6
EC Number
203-723-1
MDL Number
MFCD00005213
Beilstein Number
103173
Merck Index
148017
PubChem SID
24888113
24863493
24898861
160982228
PubChem CID
66059

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0751255  LogD (pH = 7.4) -2.8361363 
Log P 0.16281226  Molar Refractivity 23.043 cm3
Polarizability 8.672834 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
90-91 °C/748 mmHg(lit.) expand Show data source
90-91°C expand Show data source
90-91°C expand Show data source
Flash Point
-.4 °F expand Show data source
-18 °C expand Show data source
-18°C expand Show data source
-18°C(0°F) expand Show data source
Density
0.902 expand Show data source
0.91 expand Show data source
0.91 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4690 expand Show data source
n20/D 1.46 expand Show data source
n20/D 1.46(lit.) expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
Highly Flammable/Corrosive/Harmful/Air Sensitive/Hygroscopic/Store under Argon expand Show data source
KEEP COLD, FLAMMABLE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Highly flammable Highly flammable (F+) expand Show data source
UN Number
2733 expand Show data source
UN2733 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-20/22-35 expand Show data source
11-34 expand Show data source
12-20/22-35 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302 + H332-H314 expand Show data source
H225-H302-H314-H332 expand Show data source
H225-H314-H318 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2733 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~30% pyrrolidine basis expand Show data source
≥65% (GC) expand Show data source
65% expand Show data source
95% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C4H7N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 377112 external link
Packaging
1 g in ampule
250 mg in ampule
Application
Used in the synthesis of renin inhibitors1 and vasodilators.2
Sigma Aldrich - P75903 external link
Other Notes
Remainder pyrrolidine
Packaging
1, 5, 25 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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