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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
Names and Synonyms:
4-Bromophenethylamine
Benzeneethanamine, 4-bromo-
4-Bromobenzeneethanamine
p-Bromophenylethylamine
4-Bromophenethylamine
p-Bromophenethylamine
2-(4-Bromophenyl)ethylamine
2-(4-Bromophenyl)ethanamine
4-Bromophenylethylamine
2-(4-Bromophenyl)ethan-1-amine
Identifiers:
SMILES:
NCCc1ccc(Br)cc1
InChI:
InChI=1S/C8H10BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
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 | 200.08 g/mol | CAS Common Chemistry |
| 200.07899999999998 g/mol | RDKit | |
| 198.99966142 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 | RDKit |
