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Exifone
CAS: 52479-85-3 | C13H10O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52479-85-3
Molecular Formula:
C13H10O7
Molecular Mass:
278.22 g/mol
Names and Synonyms:
Exifone
Methanone, (2,3,4-trihydroxyphenyl)(3,4,5-trihydroxyphenyl)-
(2,3,4-Trihydroxyphenyl)(3,4,5-trihydroxyphenyl)methanone
4-Galloylpyrogallol
2,3,3′,4,4′,5′-Hexahydroxybenzophenone
3,4,5,2′,3′,4′-Hexahydroxybenzophenone
Exifone
Adlone
2,3,4,3′,4′,5′-Hexahydroxybenzophenone
NSC 680919
Identifiers:
SMILES:
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
InChI:
InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
Key Properties
Melting Point
270 °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 | 278.22 g/mol | CAS Common Chemistry |
| 278.216 g/mol | RDKit | |
| 278.04265266 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(O)=C(O)C(O)=C1)C2=CC=C(O)C(O)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H | CAS Common Chemistry |
| InChI Key | InChIKey=XEDWWPGWIXPVRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | Exifone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 138.45000000000002 Ų | RDKit |
| LogP | 1.1511999999999996 | RDKit |
| Molar Refractivity | 66.30530000000002 | RDKit |
