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Molecule
1-(3-Bromophenyl)Piperazine
CAS: 31197-30-5 · C10H13BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31197-30-5
- Molecular Formula
- C10H13BrN2
- Molecular Mass
- 241.13 g/mol
Identifiers
CAS Registry Number
31197-30-5
SMILES
Brc1cccc(N2CCNCC2)c1
InChI Key
DOYNABJKDZARLF-UHFFFAOYSA-N
InChI
InChI=1S/C10H13BrN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
Names and Synonyms
- 1-(3-Bromophenyl)Piperazine Synonym
- Piperazine, 1-(3-bromophenyl)- Synonym
- Piperazine, 1-(m-bromophenyl)- Synonym
- 1-(3-Bromophenyl)piperazine Synonym
- 1-(m-Bromophenyl)piperazine Synonym
- 4-(3-Bromophenyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.13 g/mol | CAS Common Chemistry |
| 241.13199999999995 g/mol | RDKit | |
| 241.132 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1)N2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13BrN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DOYNABJKDZARLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Bromophenyl)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 |
| 15.04 Ų | chempirical lib | |
| LogP | 1.8586999999999996 | RDKit |
| 1.8587 | RDKit | |
| Molar Refractivity | 59.22470000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 240.026210516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 241.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13BrN2.
