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Molecule
1-(4′-Bromo[1,1′-Biphenyl]-4-Yl)Ethanone
CAS: 5731-01-1 · C14H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5731-01-1
- Molecular Formula
- C14H11BrO
- Molecular Mass
- 275.15 g/mol
Identifiers
CAS Registry Number
5731-01-1
SMILES
CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChI Key
UUVKNCRMWPNBNM-UHFFFAOYSA-N
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
Names and Synonyms
- 1-(4′-Bromo[1,1′-Biphenyl]-4-Yl)Ethanone Systematic Name
- 1-(4′-Bromobiphenyl-4-yl)ethanone Synonym
- 4-(4′-Bromophenyl)acetophenone Synonym
- 1-[4-(4-Bromophenyl)phenyl]ethanone Synonym
- Ethanone, 1-(4′-bromo[1,1′-biphenyl]-4-yl)- Synonym
- Acetophenone, 4′-(p-bromophenyl)- Synonym
- 1-(4′-Bromo[1,1′-biphenyl]-4-yl)ethanone Synonym
- 4-Acetyl-4′-bromobiphenyl Synonym
- 4′-Bromo-4-acetylbiphenyl Synonym
- 4-(4-Bromophenyl)acetophenone Synonym
- 4-Acetyl-4′-bromo-1,1′-biphenyl Synonym
- NSC 58059 Synonym
- 1-[4-(4-Bromophenyl)phenyl]ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.15 g/mol | CAS Common Chemistry |
| 275.145 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 |
| 4.3187 | RDKit | |
| Molar Refractivity | 69.58250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 273.999327072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 275.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11BrO.
