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1-[2-(4-Bromophenoxy)Ethyl]Pyrrolidine
CAS: 1081-73-8 | C12H16BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1081-73-8
Molecular Formula:
C12H16BrNO
Molecular Mass:
270.17 g/mol
Names and Synonyms:
1-[2-(4-Bromophenoxy)Ethyl]Pyrrolidine
Pyrrolidine, 1-[2-(4-bromophenoxy)ethyl]-
Pyrrolidine, 1-[2-(p-bromophenoxy)ethyl]-
1-[2-(4-Bromophenoxy)ethyl]pyrrolidine
4-[2-Pyrrolidinoethoxy]phenyl bromide
Identifiers:
SMILES:
Brc1ccc(OCCN2CCCC2)cc1
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
Key Properties
Boiling Point
119-123 °C @ Press: 2.5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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4
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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 | 270.17 g/mol | CAS Common Chemistry |
| 270.1699999999999 g/mol | RDKit | |
| 269.041526232 g/mol | RDKit | |
| Boiling Point | 119-123 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.923700000000001 | RDKit |
| Molar Refractivity | 65.31100000000004 | RDKit |
