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Molecule
2-(3-Chlorophenyl)Pyrrolidine
CAS: 298690-74-1 · C10H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 298690-74-1
- Molecular Formula
- C10H12ClN
- Molecular Mass
- 181.67 g/mol
Identifiers
CAS Registry Number
298690-74-1
SMILES
Clc1cccc(C2CCCN2)c1
InChI Key
SRTPGDGQKPCDMC-UHFFFAOYSA-N
InChI
InChI=1S/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2
Names and Synonyms
- 2-(3-Chlorophenyl)Pyrrolidine Synonym
- Pyrrolidine, 2-(3-chlorophenyl)- Synonym
- 2-(3-Chlorophenyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.67 g/mol | CAS Common Chemistry |
| 181.66599999999997 g/mol | RDKit | |
| 181.666 g/mol | RDKit | |
| 181.663 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=CC(=C1)C2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClN/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1,3-4,7,10,12H,2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SRTPGDGQKPCDMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Chlorophenyl)pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.7645 | RDKit |
| 2.79 | chempirical lib | |
| Molar Refractivity | 51.42970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 181.065827064 g/mol | RDKit |
| Boiling Point | 138-141 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 181.67 g/mol. Edit any field — others recompute live.
