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2′-Bromoacetophenone
CAS: 2142-69-0 | C8H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2142-69-0
Molecular Formula:
C8H7BrO
Molecular Mass:
199.05 g/mol
Names and Synonyms:
2′-Bromoacetophenone
Ethanone, 1-(2-bromophenyl)-
Acetophenone, 2′-bromo-
1-(2-Bromophenyl)ethanone
o-Bromoacetophenone
2′-Bromoacetophenone
o-Bromophenyl methyl ketone
1-Acetyl-2-bromobenzene
2-Bromophenyl methyl ketone
2-Acetylbromobenzene
NSC 155380
1-Bromo-2-acetylbenzene
Methyl 2-bromophenyl ketone
1-(2-Bromophenyl)ethan-1-one
o-Acetylphenyl bromide
Identifiers:
SMILES:
CC(=O)c1ccccc1Br
InChI:
InChI=1S/C8H7BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
Key Properties
Boiling Point
113-114 °C @ Press: 11 Torr
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 | 113-114 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PIMNFNXBTGPCIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′-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 |
