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Molecule
4-Methoxybenzophenone
CAS: 611-94-9 · C14H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-94-9
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
611-94-9
SMILES
COc1ccc(C(=O)c2ccccc2)cc1
InChI Key
SWFHGTMLYIBPPA-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3
Names and Synonyms
- 4-Methoxybenzophenone Systematic Name
- 4-Benzoylanisole Synonym
- Methanone, (4-methoxyphenyl)phenyl- Synonym
- Benzophenone, 4-methoxy- Synonym
- Benzophenone, p-methoxy- Synonym
- (4-Methoxyphenyl)phenylmethanone Synonym
- p-Methoxybenzophenone Synonym
- 4-Methoxybenzophenone Synonym
- Phenyl p-anisyl ketone Synonym
- p-Methoxyphenyl phenyl ketone Synonym
- 4-Methoxyphenyl phenyl ketone Synonym
- NSC 2194 Synonym
- p-Benzoylanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.24800000000002 g/mol | RDKit | |
| 212.248 g/mol | RDKit | |
| Boiling Point | 355 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWFHGTMLYIBPPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9262000000000015 | RDKit |
| 2.9262 | RDKit | |
| Molar Refractivity | 62.86850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 212.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O2.
