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2,3,4-Trihydroxybenzophenone
CAS: 1143-72-2 | C13H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1143-72-2
Molecular Formula:
C13H10O4
Molecular Mass:
230.22 g/mol
Names and Synonyms:
2,3,4-Trihydroxybenzophenone
Methanone, phenyl(2,3,4-trihydroxyphenyl)-
Benzophenone, 2,3,4-trihydroxy-
Phenyl(2,3,4-trihydroxyphenyl)methanone
C.I. 57005
Alizarine Yellow A
Alizarin Yellow A
2,3,4-Trihydroxybenzophenone
Gallobenzophenone
NSC 30665
PHF 005
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc(O)c(O)c1O
InChI:
InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
Key Properties
Melting Point
140 °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 | 230.22 g/mol | CAS Common Chemistry |
| 230.219 g/mol | RDKit | |
| 230.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(O)C(O)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H | CAS Common Chemistry |
| InChI Key | InChIKey=HTQNYBBTZSBWKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 2,3,4-Trihydroxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 2.034400000000001 | RDKit |
| Molar Refractivity | 61.310900000000025 | RDKit |
