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3-Benzoylbenzyl Bromide
CAS: 22071-24-5 | C14H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22071-24-5
Molecular Formula:
C14H11BrO
Molecular Mass:
275.15 g/mol
Names and Synonyms:
3-Benzoylbenzyl Bromide
Methanone, [3-(bromomethyl)phenyl]phenyl-
Benzophenone, 3-(bromomethyl)-
[3-(Bromomethyl)phenyl]phenylmethanone
3-(Bromomethyl)benzophenone
3-Benzoylbenzyl bromide
Identifiers:
SMILES:
O=C(c1ccccc1)c1cccc(CBr)c1
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
Key Properties
Melting Point
67-68 °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 | 275.15 g/mol | CAS Common Chemistry |
| 275.145 g/mol | RDKit | |
| 273.999327072 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 |
| Molar Refractivity | 68.94750000000002 | RDKit |
