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Phenacyl Bromide
CAS: 70-11-1 | C8H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70-11-1
Molecular Formula:
C8H7BrO
Molecular Mass:
199.05 g/mol
Names and Synonyms:
Phenacyl Bromide
Ethanone, 2-bromo-1-phenyl-
Acetophenone, 2-bromo-
Acetophenone, α-bromo-
2-Bromo-1-phenylethanone
α-Bromoacetophenone
ω-Bromoacetophenone
Phenacyl bromide
Stauffer 4644
2-Bromacetophenone
Bromomethyl phenyl ketone
ω-Bromacetophenone
2-Bromoacetophenone
2-Bromo-1-phenylethan-1-one
Benzoylmethyl bromide
β-Bromoacetophenone
Phenyl bromomethyl ketone
Bromoacetophenone
NSC 9807
1-Bromo-2-phenylethan-2-one
1-Phenyl-2-bromoethanone
2-Phenyl-2-oxoethyl bromide
Identifiers:
SMILES:
O=C(CBr)c1ccccc1
InChI:
InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Key Properties
Boiling Point
135 °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 |
| 199.04700000000003 g/mol | RDKit | |
| 197.968026944 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenacyl_bromide | CAS Common Chemistry |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LIGACIXOYTUXAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.5 °C | CAS Common Chemistry |
| Name | Phenacyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.2641999999999998 | RDKit |
| Molar Refractivity | 44.56650000000002 | RDKit |
