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P-Bromoacetophenone
CAS: 99-90-1 | C8H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-90-1
Molecular Formula:
C8H7BrO
Molecular Mass:
199.05 g/mol
Names and Synonyms:
P-Bromoacetophenone
Ethanone, 1-(4-bromophenyl)-
Acetophenone, 4′-bromo-
Acetophenone, p-bromo-
1-(4-Bromophenyl)ethanone
p-Bromoacetophenone
4′-Bromoacetophenone
Methyl p-bromophenyl ketone
p-Bromophenyl methyl ketone
4-Bromophenyl methyl ketone
Methyl 4-bromophenyl ketone
p-Acetylphenyl bromide
p-Acetylbromobenzene
1-Acetyl-4-bromobenzene
1-(p-Bromophenyl)ethanone
p-Bromphenyl methyl ketone
4-Acetylphenyl bromide
1-Bromo-4-acetylbenzene
4-Acetylbromobenzene
NSC 17541
4-Acetyl-1-bromobenzene
4-Bromohypnone
4-Bromobenzene methyl ketone
4-Bromo-1-acetylbenzene
1-(4-Bromophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Key Properties
Boiling Point
257 °C
CAS Common Chemistry
Melting Point
50.5 °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 | 199.05 g/mol | CAS Common Chemistry |
| 199.04699999999997 g/mol | RDKit | |
| 197.968026944 g/mol | RDKit | |
| Boiling Point | 257 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYECURVXVYPVAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.5 °C | CAS Common Chemistry |
| Name | p-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 |
| Molar Refractivity | 44.14650000000002 | RDKit |
