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4,4′-Dibromobenzophenone
CAS: 3988-03-2 | C13H8Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3988-03-2
Molecular Formula:
C13H8Br2O
Molecular Mass:
340.01 g/mol
Names and Synonyms:
4,4′-Dibromobenzophenone
Methanone, bis(4-bromophenyl)-
Benzophenone, 4,4′-dibromo-
Bis(4-bromophenyl)methanone
p,p′-Dibromobenzophenone
Bis(p-bromophenyl) ketone
4,4′-Dibromobenzophenone
Bis(4-bromophenyl) ketone
NSC 86518
Identifiers:
SMILES:
O=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChI:
InChI=1S/C13H8Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
Key Properties
Boiling Point
395 °C
CAS Common Chemistry
Melting Point
177 °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 | 340.01 g/mol | CAS Common Chemistry |
| 340.014 g/mol | RDKit | |
| 337.894189076 g/mol | RDKit | |
| Boiling Point | 395 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Br2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=LFABNOYDEODDFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | 4,4′-Dibromobenzophenone | 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 | 4.442600000000001 | RDKit |
| Molar Refractivity | 71.71650000000002 | RDKit |
