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Molecule
Exifone
CAS: 52479-85-3 · C13H10O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52479-85-3
- Molecular Formula
- C13H10O7
- Molecular Mass
- 278.22 g/mol
Identifiers
CAS Registry Number
52479-85-3
SMILES
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
InChI Key
XEDWWPGWIXPVRQ-UHFFFAOYSA-N
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
Names and Synonyms
- Exifone Common Name
- Methanone, (2,3,4-trihydroxyphenyl)(3,4,5-trihydroxyphenyl)- Synonym
- (2,3,4-Trihydroxyphenyl)(3,4,5-trihydroxyphenyl)methanone Synonym
- 4-Galloylpyrogallol Synonym
- 2,3,3′,4,4′,5′-Hexahydroxybenzophenone Synonym
- 3,4,5,2′,3′,4′-Hexahydroxybenzophenone Synonym
- Exifone Synonym
- Adlone Synonym
- 2,3,4,3′,4′,5′-Hexahydroxybenzophenone Synonym
- NSC 680919 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.22 g/mol | CAS Common Chemistry |
| 278.216 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 |
| 138.45 Ų | RDKit | |
| LogP | 1.1511999999999996 | RDKit |
| 1.1512 | RDKit | |
| Molar Refractivity | 66.30530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 278.04265266 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 278.22 g/mol. Edit any field — others recompute live.
