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1-Phenylpyrrolidine
CAS: 4096-21-3 | C10H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4096-21-3
Molecular Formula:
C10H13N
Molecular Weight:
147.22100000000003 g/mol
Names and Synonyms:
1-Phenylpyrrolidine
N-Phenylpyrolidine
NSC 53425
Pyrrolidinobenzene
N-Phenylpyrrolidine
1-Phenylpyrrolidine
Pyrrolidine, 1-phenyl-
Identifiers:
SMILES:
c1ccc(N2CCCC2)cc1
InChI:
InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2
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 | 147.22100000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2868000000000004 | RDKit |
| molecular_mass | 147.22 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 119-120 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)N2CCCC2 None | Legacy Database |
| cas-density | 1.0260 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VDQQJMHXZCMNMU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 101-102 °C @ Solvent: Methanol None | Legacy Database |
| cas-name | 1-Phenylpyrrolidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.88900000000003 | RDKit |
