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Molecule
Dioxybenzone
CAS: 131-53-3 · C14H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131-53-3
- Molecular Formula
- C14H12O4
- Molecular Mass
- 244.25 g/mol
Identifiers
CAS Registry Number
131-53-3
SMILES
COc1ccc(C(=O)c2ccccc2O)c(O)c1
InChI Key
MEZZCSHVIGVWFI-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
Names and Synonyms
- Dioxybenzone Common Name
- Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)- Synonym
- Benzophenone, 2,2′-dihydroxy-4-methoxy- Synonym
- (2-Hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)methanone Synonym
- Cyasorb UV 24 Synonym
- Cyasorb UV 24 Light Absorber Synonym
- 2,2′-Dihydroxy-4-methoxybenzophenone Synonym
- Dioxybenzone Synonym
- Spectra-Sorb UV 24 Synonym
- Advastab 47 Synonym
- UF 2 Synonym
- UV 24 Synonym
- Dioxybenzon Synonym
- Benzophenone 8 Synonym
- NSC 56769 Synonym
- Kemisorb 111 Synonym
- 4-Methoxy-2,2′-dihydroxybenzophenone Synonym
- DMB Synonym
- Eversorb 52 Synonym
- BP 8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.25 g/mol | CAS Common Chemistry |
| 244.246 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dioxybenzone | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1O)C2=CC=C(OC)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MEZZCSHVIGVWFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 2,2′-Dihydroxy-4-methoxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 2.3374000000000015 | RDKit |
| 2.3374 | RDKit | |
| Molar Refractivity | 66.19810000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 244.073558864 g/mol | RDKit |
| Boiling Point | 170-175 °C @ 1 Torr | CAS Common Chemistry |
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 = 244.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O4.
