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Molecule
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
Identifiers
CAS Registry Number
5467-72-1
SMILES
Cl.NCC(=O)c1ccc(Br)cc1
InChI Key
ROAVTVXTYFSQEA-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
Names and Synonyms
- Ethanone, 2-Amino-1-(4-Bromophenyl)-, Hydrochloride (1:1) Systematic Name
- Ethanone, 2-amino-1-(4-bromophenyl)-, hydrochloride (1:1) Synonym
- Acetophenone, 2-amino-4′-bromo-, hydrochloride Synonym
- Ethanone, 2-amino-1-(4-bromophenyl)-, hydrochloride Synonym
- α-Amino-p-bromoacetophenone hydrochloride Synonym
- 2-Amino-4′-bromoacetophenone hydrochloride Synonym
- N-p-Bromophenacylamine hydrochloride Synonym
- 2-Amino-1-(4-bromophenyl)ethanone hydrochloride Synonym
- 2-Amino-1-(4-bromophenyl)ethan-1-one hydrochloride Synonym
- 2-(4-Bromophenyl)-2-oxoethan-1-aminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.52 g/mol | CAS Common Chemistry |
| 250.523 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 |
| 2.0123 | RDKit | |
| Molar Refractivity | 54.77490000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 248.955603688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 250.52 g/mol. Edit any field — others recompute live.
