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4-Bromophenacyl Bromide
CAS: 99-73-0 | C8H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-73-0
Molecular Formula:
C8H6Br2O
Molecular Mass:
277.94 g/mol
Names and Synonyms:
4-Bromophenacyl Bromide
Ethanone, 2-bromo-1-(4-bromophenyl)-
Acetophenone, 2,4′-dibromo-
2-Bromo-1-(4-bromophenyl)ethanone
p-Bromophenacyl bromide
p,α-Dibromoacetophenone
2,4′-Dibromoacetophenone
α,p-Dibromoacetophenone
4-Bromophenacyl bromide
2-Bromo-4′-bromoacetophenone
Bromomethyl p-bromophenyl ketone
ω,4-Dibromoacetophenone
Bromomethyl 4-bromophenyl ketone
4,α-Dibromoacetophenone
2-Bromo-1-(4-bromophenyl)-1-ethanone
α-Bromo-4-bromoacetophenone
α,4-Dibromoacetophenone
α-Bromo-p-bromoacetophenone
4-Bromo(bromoacetyl)benzene
NSC 6224
α,4′-Dibromoacetophenone
2-(4-Bromophenyl)-2-oxoethyl bromide
GSK-3β Inhibitor VII
GSK 3 inhibitor VII
Identifiers:
SMILES:
O=C(CBr)c1ccc(Br)cc1
InChI:
InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Key Properties
Boiling Point
53-55 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
111 °C
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 | 277.94 g/mol | CAS Common Chemistry |
| 277.943 g/mol | RDKit | |
| 275.878539012 g/mol | RDKit | |
| Boiling Point | 53-55 °C @ Press: 30 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 52.26650000000002 | RDKit |
