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Pyrrolidine
CAS: 123-75-1 | C4H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-75-1
Molecular Formula:
C4H9N
Molecular Weight:
71.123 g/mol
Names and Synonyms:
Pyrrolidine
Common Name
9: PN: WO2017048620 SEQID: 14 claimed sequence
Synonym
NSC 62781
Synonym
Perhydropyrrole
Synonym
Azolidine
Synonym
Butylenimine
Synonym
Pyrrolidine ring
Synonym
Tetramethylenimine
Synonym
Tetrahydropyrrole
Synonym
Pyrrole, tetrahydro-
Synonym
Prolamine
Synonym
Azacyclopentane
Synonym
Pyrrolidine
Synonym
Identifiers:
SMILES:
C1CCNC1
InChI:
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 71.123 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 71.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.36979999999999996 | RDKit |
| molecular_mass | 71.12 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pyrrolidine None | Legacy Database |
| cas-boiling-point | 86.71 °C None | Legacy Database |
| cas-canonical-smile | N1CCCC1 None | Legacy Database |
| cas-density | 0.8520 g/cm3 @ Temp: 22.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 57.69 °C None | Legacy Database |
| cas-name | Pyrrolidine None | Legacy Database |
| wikipedia-name | Pyrrolidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.103699999999996 | RDKit |