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2,3,4,4′-Tetrahydroxybenzophenone
CAS: 31127-54-5 | C13H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31127-54-5
Molecular Formula:
C13H10O5
Molecular Mass:
246.22 g/mol
Names and Synonyms:
2,3,4,4′-Tetrahydroxybenzophenone
Methanone, (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)-
Benzophenone, 2,3,4,4′-tetrahydroxy-
(4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone
4,2′,3′,4′-Tetrahydroxybenzophenone
2,3,4,4′-Tetrahydroxybenzophenone
HBP 2344
Identifiers:
SMILES:
O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O
InChI:
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
Key Properties
Melting Point
219 °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 | 246.22 g/mol | CAS Common Chemistry |
| 246.218 g/mol | RDKit | |
| 246.05282342 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C=C1)C2=CC=C(O)C(O)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRDYULMDEGRWRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | 2,3,4,4′-Tetrahydroxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 1.7400000000000007 | RDKit |
| Molar Refractivity | 62.975700000000025 | RDKit |
