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Molecule
4-Bromophenethylamine
CAS: 73918-56-6 · C8H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73918-56-6
- Molecular Formula
- C8H10BrN
- Molecular Mass
- 200.08 g/mol
Identifiers
CAS Registry Number
73918-56-6
SMILES
NCCc1ccc(Br)cc1
InChI Key
ZSZCXAOQVBEPME-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
Names and Synonyms
- 4-Bromophenethylamine Synonym
- Benzeneethanamine, 4-bromo- Synonym
- 4-Bromobenzeneethanamine Synonym
- p-Bromophenylethylamine Synonym
- 4-Bromophenethylamine Synonym
- p-Bromophenethylamine Synonym
- 2-(4-Bromophenyl)ethylamine Synonym
- 2-(4-Bromophenyl)ethanamine Synonym
- 4-Bromophenylethylamine Synonym
- 2-(4-Bromophenyl)ethan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.08 g/mol | CAS Common Chemistry |
| 200.07899999999998 g/mol | RDKit | |
| 200.079 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSZCXAOQVBEPME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromophenethylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9503 | RDKit |
| Molar Refractivity | 46.90040000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 198.99966142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrN.
