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Molecule
4-(4-Bromophenyl)-4-Hydroxypiperidine
CAS: 57988-58-6 · C11H14BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57988-58-6
- Molecular Formula
- C11H14BrNO
- Molecular Mass
- 256.14 g/mol
Identifiers
CAS Registry Number
57988-58-6
SMILES
OC1(c2ccc(Br)cc2)CCNCC1
InChI Key
QNLXJYQUWCNYBH-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(4-Bromophenyl)-4-Hydroxypiperidine Systematic Name
- 4-Piperidinol, 4-(4-bromophenyl)- Synonym
- 4-(4-Bromophenyl)-4-piperidinol Synonym
- 4-Hydroxy-4-(4-bromophenyl)piperidine Synonym
- 4-(4-Bromophenyl)-4-hydroxypiperidine Synonym
- 4-(p-Bromophenyl)-4-hydroxypiperidine Synonym
- 4-(4′-Bromophenyl)-4-hydroxypiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.14 g/mol | CAS Common Chemistry |
| 256.143 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 |
| 2.0201 | RDKit | |
| Molar Refractivity | 60.14250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 255.025876168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 256.14 g/mol. Edit any field — others recompute live.
