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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
Names and Synonyms:
Dioxybenzone
Methanone, (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)-
Benzophenone, 2,2′-dihydroxy-4-methoxy-
(2-Hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)methanone
Cyasorb UV 24
Cyasorb UV 24 Light Absorber
2,2′-Dihydroxy-4-methoxybenzophenone
Dioxybenzone
Spectra-Sorb UV 24
Advastab 47
UF 2
UV 24
Dioxybenzon
Benzophenone 8
NSC 56769
Kemisorb 111
4-Methoxy-2,2′-dihydroxybenzophenone
DMB
Eversorb 52
BP 8
Identifiers:
SMILES:
COc1ccc(C(=O)c2ccccc2O)c(O)c1
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
Key Properties
Boiling Point
170-175 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
68 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.25 g/mol | CAS Common Chemistry |
| 244.246 g/mol | RDKit | |
| 244.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dioxybenzone | CAS Common Chemistry |
| Boiling Point | 170-175 °C @ Press: 1 Torr | 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 |
| Dioxybenzone | 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 |
| Molar Refractivity | 66.19810000000003 | RDKit |
