Back to Search
Molecule
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
Identifiers
CAS Registry Number
90-98-2
SMILES
O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI Key
OKISUZLXOYGIFP-UHFFFAOYSA-N
InChI
InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
Names and Synonyms
- 4,4'-Dichlorobenzophenone Synonym
- Methanone, bis(4-chlorophenyl)- Synonym
- Benzophenone, 4,4′-dichloro- Synonym
- Bis(4-chlorophenyl)methanone Synonym
- p,p′-Dichlorobenzophenone Synonym
- 4,4′-Dichlorobenzophenone Synonym
- DBP Synonym
- DCBP Synonym
- Bis(4-chlorophenyl) ketone Synonym
- Di(p-chlorophenyl) ketone Synonym
- DBP (degradation product) Synonym
- Bis(p-chlorophenyl) ketone Synonym
- Di(4-chlorophenyl) ketone Synonym
- NSC 8787 Synonym
- DCBP (ketone) Synonym
- 4,4′-DCBP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.11 g/mol | CAS Common Chemistry |
| 251.11200000000002 g/mol | RDKit | |
| 251.112 g/mol | RDKit | |
| 251.106 g/mol | chempirical lib | |
| 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 |
| 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 |
| 4.2244 | RDKit | |
| Molar Refractivity | 66.33650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.995220236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 251.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H8Cl2O.
