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Molecule
1-[2-(Benzoyloxy)Phenyl]Ethanone
CAS: 4010-33-7 · C15H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4010-33-7
- Molecular Formula
- C15H12O3
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
4010-33-7
SMILES
CC(=O)c1ccccc1OC(=O)c1ccccc1
InChI Key
UEVPPUDQJRWOLT-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O3/c1-11(16)13-9-5-6-10-14(13)18-15(17)12-7-3-2-4-8-12/h2-10H,1H3
Names and Synonyms
- 1-[2-(Benzoyloxy)Phenyl]Ethanone Synonym
- Ethanone, 1-[2-(benzoyloxy)phenyl]- Synonym
- Acetophenone, 2′-hydroxy-, benzoate Synonym
- 1-[2-(Benzoyloxy)phenyl]ethanone Synonym
- 2′-Benzoyloxyacetophenone Synonym
- o-(Benzoyloxy)acetophenone Synonym
- NSC 31880 Synonym
- 2-Benzoyloxyphenyl methyl ketone Synonym
- o-Acetylphenyl benzoate Synonym
- 2-Acetylphenyl benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.25799999999998 g/mol | RDKit | |
| 240.258 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1C(=O)C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O3/c1-11(16)13-9-5-6-10-14(13)18-15(17)12-7-3-2-4-8-12/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UEVPPUDQJRWOLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | 1-[2-(Benzoyloxy)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.1084000000000014 | RDKit |
| 3.1084 | RDKit | |
| Molar Refractivity | 67.84700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 240.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 240.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O3.
