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4,4′-Dibromobenzil
CAS: 35578-47-3 | C14H8Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35578-47-3
Molecular Formula:
C14H8Br2O2
Molecular Mass:
368.02 g/mol
Names and Synonyms:
4,4′-Dibromobenzil
1,2-Ethanedione, 1,2-bis(4-bromophenyl)-
Ethanedione, bis(4-bromophenyl)-
Benzil, 4,4′-dibromo-
1,2-Bis(4-bromophenyl)-1,2-ethanedione
p,p′-Dibromobenzil
4,4′-Dibromobenzil
NSC 74075
Bis(4-bromophenyl)ethanedione
1,2-Bis(4-bromophenyl)ethandione
Identifiers:
SMILES:
O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChI:
InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
Key Properties
Melting Point
228-229 °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 | 368.02 g/mol | CAS Common Chemistry |
| 368.024 g/mol | RDKit | |
| 365.889103696 g/mol | RDKit | |
| Canonical SMILES | O=C(C(=O)C1=CC=C(Br)C=C1)C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=NYCBYBDDECLFPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-229 °C | CAS Common Chemistry |
| Name | 4,4′-Dibromobenzil | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.2772000000000014 | RDKit |
| Molar Refractivity | 76.94500000000001 | RDKit |
