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4,4'-Dichlorobenzophenone
CAS: 90-98-2 | C13H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-98-2
Molecular Formula:
C13H8Cl2O
Molecular Mass:
251.11 g/mol
Names and Synonyms:
4,4'-Dichlorobenzophenone
Methanone, bis(4-chlorophenyl)-
Benzophenone, 4,4′-dichloro-
Bis(4-chlorophenyl)methanone
p,p′-Dichlorobenzophenone
4,4′-Dichlorobenzophenone
DBP
DCBP
Bis(4-chlorophenyl) ketone
Di(p-chlorophenyl) ketone
DBP (degradation product)
Bis(p-chlorophenyl) ketone
Di(4-chlorophenyl) ketone
NSC 8787
DCBP (ketone)
4,4′-DCBP
Identifiers:
SMILES:
O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
Key Properties
Boiling Point
353 °C
CAS Common Chemistry
Melting Point
147.5 °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 | 251.11 g/mol | CAS Common Chemistry |
| 251.11200000000002 g/mol | RDKit | |
| 249.995220236 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%27-Dichlorobenzophenone | CAS Common Chemistry |
| Boiling Point | 353 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Cl2O/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=OKISUZLXOYGIFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147.5 °C | CAS Common Chemistry |
| Name | 4,4′-Dichlorobenzophenone | CAS Common Chemistry |
| 4,4'-Dichlorobenzophenone | 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 | 4.224400000000002 | RDKit |
| Molar Refractivity | 66.33650000000003 | RDKit |
