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2,4′-Dichlorobenzophenone
CAS: 85-29-0 | C13H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-29-0
Molecular Formula:
C13H8Cl2O
Molecular Mass:
251.11 g/mol
Names and Synonyms:
2,4′-Dichlorobenzophenone
Methanone, (2-chlorophenyl)(4-chlorophenyl)-
Benzophenone, 2,4′-dichloro-
(2-Chlorophenyl)(4-chlorophenyl)methanone
2,4′-Dichlorobenzophenone
o,p′-Dichlorobenzophenone
o,p′-DCBP
NSC 3221
Identifiers:
SMILES:
O=C(c1ccc(Cl)cc1)c1ccccc1Cl
InChI:
InChI=1S/C13H8Cl2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H
Key Properties
Melting Point
67 °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 | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Cl2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YXMYPHLWXBXNFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 2,4′-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 |
