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Ethanone, 2-Amino-1-(4-Bromophenyl)-, Hydrochloride (1:1)
CAS: 5467-72-1 | C8H9BrClNO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5467-72-1
Molecular Formula:
C8H9BrClNO
Molecular Mass:
250.52 g/mol
Names and Synonyms:
Ethanone, 2-Amino-1-(4-Bromophenyl)-, Hydrochloride (1:1)
Ethanone, 2-amino-1-(4-bromophenyl)-, hydrochloride (1:1)
Acetophenone, 2-amino-4′-bromo-, hydrochloride
Ethanone, 2-amino-1-(4-bromophenyl)-, hydrochloride
α-Amino-p-bromoacetophenone hydrochloride
2-Amino-4′-bromoacetophenone hydrochloride
N-p-Bromophenacylamine hydrochloride
2-Amino-1-(4-bromophenyl)ethanone hydrochloride
2-Amino-1-(4-bromophenyl)ethan-1-one hydrochloride
2-(4-Bromophenyl)-2-oxoethan-1-aminium chloride
Identifiers:
SMILES:
Cl.NCC(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
Key Properties
Melting Point
258-259 °C (decomp)
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 | 250.52 g/mol | CAS Common Chemistry |
| 250.523 g/mol | RDKit | |
| 248.955603688 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC=C(Br)C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ROAVTVXTYFSQEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258-259 °C (decomp) | CAS Common Chemistry |
| Name | Ethanone, 2-amino-1-(4-bromophenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.0122999999999998 | RDKit |
| Molar Refractivity | 54.77490000000002 | RDKit |
