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4-(4-Bromophenyl)-4-Hydroxypiperidine
CAS: 57988-58-6 | C11H14BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57988-58-6
Molecular Formula:
C11H14BrNO
Molecular Mass:
256.14 g/mol
Names and Synonyms:
4-(4-Bromophenyl)-4-Hydroxypiperidine
4-Piperidinol, 4-(4-bromophenyl)-
4-(4-Bromophenyl)-4-piperidinol
4-Hydroxy-4-(4-bromophenyl)piperidine
4-(4-Bromophenyl)-4-hydroxypiperidine
4-(p-Bromophenyl)-4-hydroxypiperidine
4-(4′-Bromophenyl)-4-hydroxypiperidine
Identifiers:
SMILES:
OC1(c2ccc(Br)cc2)CCNCC1
InChI:
InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
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 | 256.14 g/mol | CAS Common Chemistry |
| 256.143 g/mol | RDKit | |
| 255.025876168 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C2(O)CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QNLXJYQUWCNYBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Bromophenyl)-4-hydroxypiperidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 2.0200999999999993 | RDKit |
| Molar Refractivity | 60.14250000000003 | RDKit |
