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Molecule
3-Hydroxybenzophenone
CAS: 13020-57-0 · C13H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13020-57-0
- Molecular Formula
- C13H10O2
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
13020-57-0
SMILES
O=C(c1ccccc1)c1cccc(O)c1
InChI Key
SHULEACXTONYPS-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H
Names and Synonyms
- 3-Hydroxybenzophenone Systematic Name
- Methanone, (3-hydroxyphenyl)phenyl- Synonym
- Benzophenone, 3-hydroxy- Synonym
- (3-Hydroxyphenyl)phenylmethanone Synonym
- m-Hydroxybenzophenone Synonym
- 3-Hydroxybenzophenone Synonym
- 3-Benzoylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.221 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=CC=C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H | CAS Common Chemistry |
| InChI Key | InChIKey=SHULEACXTONYPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 3-Hydroxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.6232000000000006 | RDKit |
| 2.6232 | RDKit | |
| Molar Refractivity | 57.981300000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.06807956 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
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MW = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O2.
