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Molecule
4-Bromophenacyl Bromide
CAS: 99-73-0 · C8H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-73-0
- Molecular Formula
- C8H6Br2O
- Molecular Mass
- 277.94 g/mol
Identifiers
CAS Registry Number
99-73-0
SMILES
O=C(CBr)c1ccc(Br)cc1
InChI Key
FKJSFKCZZIXQIP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Names and Synonyms
- 4-Bromophenacyl Bromide Systematic Name
- Ethanone, 2-bromo-1-(4-bromophenyl)- Synonym
- Acetophenone, 2,4′-dibromo- Synonym
- 2-Bromo-1-(4-bromophenyl)ethanone Synonym
- p-Bromophenacyl bromide Synonym
- p,α-Dibromoacetophenone Synonym
- 2,4′-Dibromoacetophenone Synonym
- α,p-Dibromoacetophenone Synonym
- 4-Bromophenacyl bromide Synonym
- 2-Bromo-4′-bromoacetophenone Synonym
- Bromomethyl p-bromophenyl ketone Synonym
- ω,4-Dibromoacetophenone Synonym
- Bromomethyl 4-bromophenyl ketone Synonym
- 4,α-Dibromoacetophenone Synonym
- 2-Bromo-1-(4-bromophenyl)-1-ethanone Synonym
- α-Bromo-4-bromoacetophenone Synonym
- α,4-Dibromoacetophenone Synonym
- α-Bromo-p-bromoacetophenone Synonym
- 4-Bromo(bromoacetyl)benzene Synonym
- NSC 6224 Synonym
- α,4′-Dibromoacetophenone Synonym
- 2-(4-Bromophenyl)-2-oxoethyl bromide Synonym
- GSK-3β Inhibitor VII Synonym
- GSK 3 inhibitor VII Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.94 g/mol | CAS Common Chemistry |
| 277.943 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FKJSFKCZZIXQIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111 °C | CAS Common Chemistry |
| Name | 4-Bromophenacyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0267000000000017 | RDKit |
| 3.0267 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 52.26650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 275.878539012 g/mol | RDKit |
| Boiling Point | 53-55 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 277.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br2O.
