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Molecule
3-Benzoylbenzyl Bromide
CAS: 22071-24-5 · C14H11BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22071-24-5
- Molecular Formula
- C14H11BrO
- Molecular Mass
- 275.15 g/mol
Identifiers
CAS Registry Number
22071-24-5
SMILES
O=C(c1ccccc1)c1cccc(CBr)c1
InChI Key
SZJQXQICJDHRJE-UHFFFAOYSA-N
InChI
InChI=1S/C14H11BrO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H,10H2
Names and Synonyms
- 3-Benzoylbenzyl Bromide Systematic Name
- Methanone, [3-(bromomethyl)phenyl]phenyl- Synonym
- Benzophenone, 3-(bromomethyl)- Synonym
- [3-(Bromomethyl)phenyl]phenylmethanone Synonym
- 3-(Bromomethyl)benzophenone Synonym
- 3-Benzoylbenzyl bromide 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(C=1C=CC=CC1)C2=CC=CC(=C2)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C14H11BrO/c15-10-11-5-4-8-13(9-11)14(16)12-6-2-1-3-7-12/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SZJQXQICJDHRJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 3-Benzoylbenzyl bromide | 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 | 3.8125000000000018 | RDKit |
| 3.8125 | RDKit | |
| Molar Refractivity | 68.94750000000002 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...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 275.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H11BrO.
