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2-(2-Bromophenyl)Pyrrolidine
CAS: 129540-24-5 | C10H12BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129540-24-5
Molecular Formula:
C10H12BrN
Molecular Mass:
226.12 g/mol
Names and Synonyms:
2-(2-Bromophenyl)Pyrrolidine
Pyrrolidine, 2-(2-bromophenyl)-
2-(2-Bromophenyl)pyrrolidine
Identifiers:
SMILES:
Brc1ccccc1C1CCCN1
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
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.12 g/mol | CAS Common Chemistry |
| 226.11699999999996 g/mol | RDKit | |
| 225.015311484 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 |
| Molar Refractivity | 54.11970000000002 | RDKit |
