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Molecule
3,4-Dimethylbenzophenone
CAS: 2571-39-3 · C15H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2571-39-3
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
2571-39-3
SMILES
Cc1ccc(C(=O)c2ccccc2)cc1C
InChI Key
JENOLWCGNVWTJN-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3
Names and Synonyms
- 3,4-Dimethylbenzophenone Synonym
- Methanone, (3,4-dimethylphenyl)phenyl- Synonym
- Benzophenone, 3,4-dimethyl- Synonym
- (3,4-Dimethylphenyl)phenylmethanone Synonym
- 3,4-Dimethylbenzophenone Synonym
- NSC 10172 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.276 g/mol | RDKit | |
| Boiling Point | 341 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C(=C2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JENOLWCGNVWTJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5 °C | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzophenone | 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 | 3.534440000000002 | RDKit |
| 3.5344 | RDKit | |
| Molar Refractivity | 65.79050000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 210.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
