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Molecule
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
Identifiers
CAS Registry Number
85-29-0
SMILES
O=C(c1ccc(Cl)cc1)c1ccccc1Cl
InChI Key
YXMYPHLWXBXNFF-UHFFFAOYSA-N
InChI
InChI=1S/C13H8Cl2O/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H
Names and Synonyms
- 2,4′-Dichlorobenzophenone Systematic Name
- Methanone, (2-chlorophenyl)(4-chlorophenyl)- Synonym
- Benzophenone, 2,4′-dichloro- Synonym
- (2-Chlorophenyl)(4-chlorophenyl)methanone Synonym
- 2,4′-Dichlorobenzophenone Synonym
- o,p′-Dichlorobenzophenone Synonym
- o,p′-DCBP Synonym
- NSC 3221 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 | |
| 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 |
| 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 251.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H8Cl2O.
