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Molecule
1-[1,1′-Biphenyl]-4-Yl-2-Bromoethanone
CAS: 135-73-9 · C14H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-73-9
- Molecular Formula
- C14H11BrO
- Molecular Mass
- 275.15 g/mol
Identifiers
CAS Registry Number
135-73-9
SMILES
O=C(CBr)c1ccc(-c2ccccc2)cc1
InChI Key
KGHGZRVXCKCJGX-UHFFFAOYSA-N
InChI
InChI=1S/C14H11BrO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
Names and Synonyms
- 1-[1,1′-Biphenyl]-4-Yl-2-Bromoethanone Synonym
- Ethanone, 1-[1,1′-biphenyl]-4-yl-2-bromo- Synonym
- Acetophenone, 2-bromo-4′-phenyl- Synonym
- 1-[1,1′-Biphenyl]-4-yl-2-bromoethanone Synonym
- 2-Bromo-4′-phenylacetophenone Synonym
- p-Phenylphenacyl bromide Synonym
- α-Bromo-p-phenylacetophenone Synonym
- ω-Bromo-4-phenylacetophenone Synonym
- Bromomethyl p-biphenylyl ketone Synonym
- 4-Phenylphenacyl bromide Synonym
- p-(Bromoacetyl)biphenyl Synonym
- 4-(Bromoacetyl)biphenyl Synonym
- Bromomethyl 4-phenylphenyl ketone Synonym
- 1-(2-Bromo-1-oxoethyl)-4-phenylbenzene Synonym
- α-Bromo-4-phenylacetophenone Synonym
- 4-Phenyl-α-bromoacetophenone Synonym
- NSC 37117 Synonym
- 1-Biphenyl-4-yl-2-bromoethanone Synonym
- 4-Phenyl-2′-bromoacetophenone Synonym
- 2-Bromo(1-biphenyl-4-yl)ethanone Synonym
- 2-Bromo-1-(4-phenylphenyl)ethanone Synonym
- 4-Bromoacetyl-1,1′-biphenyl Synonym
- 4-(2-Bromoacetyl)biphenyl Synonym
- 1-(1,1′-Biphenyl-4-yl)-2-bromoethan-1-one Synonym
- 2-Bromo-1-(4-phenylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.15 g/mol | CAS Common Chemistry |
| 275.14500000000004 g/mol | RDKit | |
| 275.145 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC(=CC1)C=2C=CC=CC2)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C14H11BrO/c15-10-14(16)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGHGZRVXCKCJGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 1-[1,1′-Biphenyl]-4-yl-2-bromoethanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.9312000000000022 | RDKit |
| 3.9312 | RDKit | |
| Molar Refractivity | 70.00250000000003 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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Related
Related molecules
Other compounds with formula C14H11BrO.
