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Molecule
4-Methylphenacyl Bromide
CAS: 619-41-0 · C9H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-41-0
- Molecular Formula
- C9H9BrO
- Molecular Mass
- 213.07 g/mol
Identifiers
CAS Registry Number
619-41-0
SMILES
Cc1ccc(C(=O)CBr)cc1
InChI Key
KRVGXFREOJHJAX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
Names and Synonyms
- 4-Methylphenacyl Bromide Synonym
- Ethanone, 2-bromo-1-(4-methylphenyl)- Synonym
- Acetophenone, 2-bromo-4′-methyl- Synonym
- 2-Bromo-1-(4-methylphenyl)ethanone Synonym
- 2-Bromo-4′-methylacetophenone Synonym
- 4-Methylphenacyl bromide Synonym
- p-Methylphenacyl bromide Synonym
- 2-Bromo-p-methylacetophenone Synonym
- p-Methyl-ω-bromoacetophenone Synonym
- α-Bromo-p-methylacetophenone Synonym
- p-Methyl-α-bromoacetophenone Synonym
- ω-Bromo-p-methylacetophenone Synonym
- α-Bromo-4′-methylacetophenone Synonym
- 4′-Methyl-2-bromoacetophenone Synonym
- Bromomethyl p-tolyl ketone Synonym
- 4-Methyl-α-bromoacetophenone Synonym
- 2-Bromo-1-(4-tolyl)ethanone Synonym
- 2-Bromo-1-(4-methylphenyl)ethan-1-one Synonym
- NSC 63192 Synonym
- Bromomethyl 4-methylphenyl ketone Synonym
- 2-Bromo-1-(p-tolyl)ethanone Synonym
- 2-Bromo-1-(p-methylphenyl)ethanone Synonym
- 2-Bromo-1-(p-tolyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.07 g/mol | CAS Common Chemistry |
| 213.074 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRVGXFREOJHJAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51 °C | CAS Common Chemistry |
| Name | 4-Methylphenacyl 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 | 2.5726200000000006 | RDKit |
| 2.5726 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 49.30350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 211.983677008 g/mol | RDKit |
| Boiling Point | 105 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 213.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO.
