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1-(2-Fluorophenyl)Piperazine
CAS: 1011-15-0 | C10H13FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1011-15-0
Molecular Formula:
C10H13FN2
Molecular Mass:
180.23 g/mol
Names and Synonyms:
1-(2-Fluorophenyl)Piperazine
Piperazine, 1-(2-fluorophenyl)-
Piperazine, 1-(o-fluorophenyl)-
1-(2-Fluorophenyl)piperazine
N-(2-Fluorophenyl)piperazine
1-(o-Fluorophenyl)piperazine
4-(2-Fluorophenyl)piperazine
Identifiers:
SMILES:
Fc1ccccc1N1CCNCC1
InChI:
InChI=1S/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
Key Properties
Boiling Point
93 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
176.5-178.5 °C
CAS Common Chemistry
Density
1.14 g/cm³
CAS Common Chemistry
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 | 180.23 g/mol | CAS Common Chemistry |
| 180.22599999999997 g/mol | RDKit | |
| 180.106276636 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.14 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 93 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC=1C=CC=CC1N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IVTZRJKKXSKXKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176.5-178.5 °C | CAS Common Chemistry |
| Name | 1-(2-Fluorophenyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 1.2352999999999998 | RDKit |
| Molar Refractivity | 51.48270000000002 | RDKit |
