Back to Search
Molecule
3,4-Dichlorobenzophenone
CAS: 6284-79-3 · C13H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6284-79-3
- Molecular Formula
- C13H8Cl2O
- Molecular Mass
- 251.11 g/mol
Identifiers
CAS Registry Number
6284-79-3
SMILES
O=C(c1ccccc1)c1ccc(Cl)c(Cl)c1
InChI Key
LLUPHTAYNHAVQT-UHFFFAOYSA-N
InChI
InChI=1S/C13H8Cl2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- 3,4-Dichlorobenzophenone Synonym
- Methanone, (3,4-dichlorophenyl)phenyl- Synonym
- Benzophenone, 3,4-dichloro- Synonym
- (3,4-Dichlorophenyl)phenylmethanone Synonym
- 3,4-Dichlorobenzophenone Synonym
- 3,4-Dichlorophenyl phenyl ketone Synonym
- Phenyl 3,4-dichlorophenyl ketone Synonym
- NSC 5249 Synonym
- (3,4-Dichlorophenyl)(phenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.11 g/mol | CAS Common Chemistry |
| 251.112 g/mol | RDKit | |
| 251.106 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(Cl)C(Cl)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Cl2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=LLUPHTAYNHAVQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C | CAS Common Chemistry |
| Name | 3,4-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 | 66.33650000000002 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.
