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4′-Bromopropiophenone
CAS: 10342-83-3 | C9H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10342-83-3
Molecular Formula:
C9H9BrO
Molecular Mass:
213.07 g/mol
Names and Synonyms:
4′-Bromopropiophenone
1-Propanone, 1-(4-bromophenyl)-
Propiophenone, 4′-bromo-
1-(4-Bromophenyl)-1-propanone
p-Bromopropiophenone
4′-Bromopropiophenone
NSC 83574
4-Bromophenyl ethyl ketone
1-(4-Bromophenyl)propanone
Ethyl 4-bromophenyl ketone
Identifiers:
SMILES:
CCC(=O)c1ccc(Br)cc1
InChI:
InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
137-140 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
48 °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 |
| 213.07399999999998 g/mol | RDKit | |
| 211.983677008 g/mol | RDKit | |
| Boiling Point | 137-140 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UOMOSYFPKGQIKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 4′-Bromopropiophenone | 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 | 3.041800000000002 | RDKit |
| Molar Refractivity | 48.76350000000002 | RDKit |
