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Molecule
1-[2-(4-Bromophenoxy)Ethyl]Pyrrolidine
CAS: 1081-73-8 · C12H16BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1081-73-8
- Molecular Formula
- C12H16BrNO
- Molecular Mass
- 270.17 g/mol
Identifiers
CAS Registry Number
1081-73-8
SMILES
Brc1ccc(OCCN2CCCC2)cc1
InChI Key
YDWKSSWZGXRQET-UHFFFAOYSA-N
InChI
InChI=1S/C12H16BrNO/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2
Names and Synonyms
- 1-[2-(4-Bromophenoxy)Ethyl]Pyrrolidine Synonym
- Pyrrolidine, 1-[2-(4-bromophenoxy)ethyl]- Synonym
- Pyrrolidine, 1-[2-(p-bromophenoxy)ethyl]- Synonym
- 1-[2-(4-Bromophenoxy)ethyl]pyrrolidine Synonym
- 4-[2-Pyrrolidinoethoxy]phenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.17 g/mol | CAS Common Chemistry |
| 270.1699999999999 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OCCN2CCCC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16BrNO/c13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDWKSSWZGXRQET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[2-(4-Bromophenoxy)ethyl]pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 2.923700000000001 | RDKit |
| 2.9237 | RDKit | |
| Molar Refractivity | 65.31100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 269.041526232 g/mol | RDKit |
| Boiling Point | 119-123 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 270.17 g/mol. Edit any field — others recompute live.
