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Molecule
1-Phenylpyrrolidine
CAS: 4096-21-3 · C10H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4096-21-3
- Molecular Formula
- C10H13N
- Molecular Mass
- 147.22 g/mol
Identifiers
CAS Registry Number
4096-21-3
SMILES
c1ccc(N2CCCC2)cc1
InChI Key
VDQQJMHXZCMNMU-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Phenylpyrrolidine Systematic Name
- Pyrrolidine, 1-phenyl- Synonym
- 1-Phenylpyrrolidine Synonym
- N-Phenylpyrrolidine Synonym
- Pyrrolidinobenzene Synonym
- NSC 53425 Synonym
- N-Phenylpyrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.22 g/mol | CAS Common Chemistry |
| 147.22100000000003 g/mol | RDKit | |
| 147.221 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0260 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 119-120 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)N2CCCC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VDQQJMHXZCMNMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1-Phenylpyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.2868000000000004 | RDKit |
| 2.2868 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 47.88900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 147.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 147.22 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N.
