Back to Search
4-Methylphenacyl Bromide
CAS: 619-41-0 | C9H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-41-0
Molecular Formula:
C9H9BrO
Molecular Mass:
213.07 g/mol
Names and Synonyms:
4-Methylphenacyl Bromide
Ethanone, 2-bromo-1-(4-methylphenyl)-
Acetophenone, 2-bromo-4′-methyl-
2-Bromo-1-(4-methylphenyl)ethanone
2-Bromo-4′-methylacetophenone
4-Methylphenacyl bromide
p-Methylphenacyl bromide
2-Bromo-p-methylacetophenone
p-Methyl-ω-bromoacetophenone
α-Bromo-p-methylacetophenone
p-Methyl-α-bromoacetophenone
ω-Bromo-p-methylacetophenone
α-Bromo-4′-methylacetophenone
4′-Methyl-2-bromoacetophenone
Bromomethyl p-tolyl ketone
4-Methyl-α-bromoacetophenone
2-Bromo-1-(4-tolyl)ethanone
2-Bromo-1-(4-methylphenyl)ethan-1-one
NSC 63192
Bromomethyl 4-methylphenyl ketone
2-Bromo-1-(p-tolyl)ethanone
2-Bromo-1-(p-methylphenyl)ethanone
2-Bromo-1-(p-tolyl)ethan-1-one
Identifiers:
SMILES:
Cc1ccc(C(=O)CBr)cc1
InChI:
InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
Key Properties
Boiling Point
105 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
51 °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 | 213.07 g/mol | CAS Common Chemistry |
| 213.074 g/mol | RDKit | |
| 211.983677008 g/mol | RDKit | |
| Boiling Point | 105 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.30350000000002 | RDKit |
