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Molecule
3-Bromoacetophenone
CAS: 2142-63-4 · C8H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2142-63-4
- Molecular Formula
- C8H7BrO
- Molecular Mass
- 199.05 g/mol
Identifiers
CAS Registry Number
2142-63-4
SMILES
CC(=O)c1cccc(Br)c1
InChI Key
JYAQYXOVOHJRCS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
Names and Synonyms
- 3-Bromoacetophenone Synonym
- Ethanone, 1-(3-bromophenyl)- Synonym
- Acetophenone, 3′-bromo- Synonym
- 1-(3-Bromophenyl)ethanone Synonym
- m-Bromoacetophenone Synonym
- 3-Bromoacetophenone Synonym
- 3′-Bromoacetophenone Synonym
- m-Bromophenyl methyl ketone Synonym
- 1-Acetyl-3-bromobenzene Synonym
- NSC 46620 Synonym
- 3-Acetyl-1-bromobenzene Synonym
- 3-Bromophenyl methyl ketone Synonym
- Methyl 3-bromophenyl ketone Synonym
- 1-(3-Bromophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.05 g/mol | CAS Common Chemistry |
| 199.04699999999997 g/mol | RDKit | |
| 199.047 g/mol | RDKit | |
| Boiling Point | 133 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(Br)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYAQYXOVOHJRCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.5 °C | CAS Common Chemistry |
| Name | 3-Bromoacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.651700000000001 | RDKit |
| 2.6517 | RDKit | |
| Molar Refractivity | 44.14650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 199.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO.
