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Molecule
2-(2-Bromophenyl)Pyrrolidine
CAS: 129540-24-5 · C10H12BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129540-24-5
- Molecular Formula
- C10H12BrN
- Molecular Mass
- 226.12 g/mol
Identifiers
CAS Registry Number
129540-24-5
SMILES
Brc1ccccc1C1CCCN1
InChI Key
BSLGMIVYENBFFY-UHFFFAOYSA-N
InChI
InChI=1S/C10H12BrN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2
Names and Synonyms
- 2-(2-Bromophenyl)Pyrrolidine Synonym
- Pyrrolidine, 2-(2-bromophenyl)- Synonym
- 2-(2-Bromophenyl)pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.12 g/mol | CAS Common Chemistry |
| 226.11699999999996 g/mol | RDKit | |
| 226.117 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=CC1C2NCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12BrN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BSLGMIVYENBFFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Bromophenyl)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 | 2.8736000000000006 | RDKit |
| 2.8736 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 54.11970000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 225.015311484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 226.12 g/mol. Edit any field — others recompute live.
