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2-Bromo-1-(3-Methylphenyl)-1-Propanone
CAS: 1451-83-8 | C10H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1451-83-8
Molecular Formula:
C10H11BrO
Molecular Mass:
227.10 g/mol
Names and Synonyms:
2-Bromo-1-(3-Methylphenyl)-1-Propanone
1-Propanone, 2-bromo-1-(3-methylphenyl)-
Propiophenone, 2-bromo-3′-methyl-
2-Bromo-1-(3-methylphenyl)-1-propanone
2-Bromo-1-(3-methylphenyl)propan-1-one
2-Bromo-3′-methylpropiophenone
2-Bromo-1-(m-tolyl)propan-1-one
Identifiers:
SMILES:
Cc1cccc(C(=O)C(C)Br)c1
InChI:
InChI=1S/C10H11BrO/c1-7-4-3-5-9(6-7)10(12)8(2)11/h3-6,8H,1-2H3
Key Properties
Boiling Point
134-135 °C @ Press: 8 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 |
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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 | 227.10 g/mol | CAS Common Chemistry |
| 227.101 g/mol | RDKit | |
| 225.999327072 g/mol | RDKit | |
| Boiling Point | 134-135 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC(=C1)C)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO/c1-7-4-3-5-9(6-7)10(12)8(2)11/h3-6,8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGGNDYQVUDZPJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-(3-methylphenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.961120000000001 | RDKit |
| Molar Refractivity | 53.89850000000003 | RDKit |
