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Molecule
2,5-Dimethylbenzophenone
CAS: 4044-60-4 · C15H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4044-60-4
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
4044-60-4
SMILES
Cc1ccc(C)c(C(=O)c2ccccc2)c1
InChI Key
PJCBRWRFLHBSNH-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3
Names and Synonyms
- 2,5-Dimethylbenzophenone Systematic Name
- Methanone, (2,5-dimethylphenyl)phenyl- Synonym
- Benzophenone, 2,5-dimethyl- Synonym
- (2,5-Dimethylphenyl)phenylmethanone Synonym
- 2,5-Dimethylbenzophenone Synonym
- 2,5-Dimethylphenyl phenyl ketone Synonym
- NSC 82305 Synonym
- 2-Benzoyl-1,4-dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.27600000000004 g/mol | RDKit | |
| 210.276 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC(=CC=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJCBRWRFLHBSNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5 °C | CAS Common Chemistry |
| Name | 2,5-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 |
| Boiling Point | 255-258 °C @ 10 Torr | CAS Common Chemistry |
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 = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
