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1-(4′-Bromo[1,1′-Biphenyl]-4-Yl)Ethanone
CAS: 5731-01-1 | C14H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5731-01-1
Molecular Formula:
C14H11BrO
Molecular Mass:
275.15 g/mol
Names and Synonyms:
1-(4′-Bromo[1,1′-Biphenyl]-4-Yl)Ethanone
Ethanone, 1-(4′-bromo[1,1′-biphenyl]-4-yl)-
Acetophenone, 4′-(p-bromophenyl)-
1-(4′-Bromo[1,1′-biphenyl]-4-yl)ethanone
4-Acetyl-4′-bromobiphenyl
4′-Bromo-4-acetylbiphenyl
4-(4-Bromophenyl)acetophenone
4-Acetyl-4′-bromo-1,1′-biphenyl
NSC 58059
1-(4′-Bromobiphenyl-4-yl)ethanone
4-(4′-Bromophenyl)acetophenone
1-[4-(4-Bromophenyl)phenyl]ethanone
1-[4-(4-Bromophenyl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChI:
InChI=1S/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3
Key Properties
Melting Point
131 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 | 275.15 g/mol | CAS Common Chemistry |
| 275.145 g/mol | RDKit | |
| 273.999327072 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C=2C=CC(Br)=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H11BrO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUVKNCRMWPNBNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 1-(4′-Bromo[1,1′-biphenyl]-4-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.318700000000002 | RDKit |
| Molar Refractivity | 69.58250000000002 | RDKit |
