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Molecule
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
Identifiers
CAS Registry Number
70-11-1
SMILES
O=C(CBr)c1ccccc1
InChI Key
LIGACIXOYTUXAW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Phenacyl Bromide Common Name
- Ethanone, 2-bromo-1-phenyl- Synonym
- Acetophenone, 2-bromo- Synonym
- Acetophenone, α-bromo- Synonym
- 2-Bromo-1-phenylethanone Synonym
- α-Bromoacetophenone Synonym
- ω-Bromoacetophenone Synonym
- Phenacyl bromide Synonym
- Stauffer 4644 Synonym
- 2-Bromacetophenone Synonym
- Bromomethyl phenyl ketone Synonym
- ω-Bromacetophenone Synonym
- 2-Bromoacetophenone Synonym
- 2-Bromo-1-phenylethan-1-one Synonym
- Benzoylmethyl bromide Synonym
- β-Bromoacetophenone Synonym
- Phenyl bromomethyl ketone Synonym
- Bromoacetophenone Synonym
- NSC 9807 Synonym
- 1-Bromo-2-phenylethan-2-one Synonym
- 1-Phenyl-2-bromoethanone Synonym
- 2-Phenyl-2-oxoethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.05 g/mol | CAS Common Chemistry |
| 199.04700000000003 g/mol | RDKit | |
| 199.047 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 |
| 2.2642 | RDKit | |
| 2.22 | chempirical lib | |
| Molar Refractivity | 44.56650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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.
External Resources
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MW = 199.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO.
