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1-(3-Bromophenyl)-1-Propanone
CAS: 19829-31-3 | C9H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19829-31-3
Molecular Formula:
C9H9BrO
Molecular Mass:
213.07 g/mol
Names and Synonyms:
1-(3-Bromophenyl)-1-Propanone
1-Propanone, 1-(3-bromophenyl)-
Propiophenone, 3′-bromo-
1-(3-Bromophenyl)-1-propanone
3′-Bromopropiophenone
m-Bromopropiophenone
3-Bromophenyl ethyl ketone
3-Bromopropiophenone
Identifiers:
SMILES:
CCC(=O)c1cccc(Br)c1
InChI:
InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
143 °C
CAS Common Chemistry
Melting Point
36 °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 |
| 213.07399999999996 g/mol | RDKit | |
| 211.983677008 g/mol | RDKit | |
| Boiling Point | 143 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(Br)C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSHLXVTVXQTHBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 1-(3-Bromophenyl)-1-propanone | 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 | 3.041800000000001 | RDKit |
| Molar Refractivity | 48.76350000000003 | RDKit |
