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Molecule
2,3,4-Trihydroxybenzophenone
CAS: 1143-72-2 · C13H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1143-72-2
- Molecular Formula
- C13H10O4
- Molecular Mass
- 230.22 g/mol
Identifiers
CAS Registry Number
1143-72-2
SMILES
O=C(c1ccccc1)c1ccc(O)c(O)c1O
InChI Key
HTQNYBBTZSBWKL-UHFFFAOYSA-N
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
Names and Synonyms
- 2,3,4-Trihydroxybenzophenone Synonym
- Methanone, phenyl(2,3,4-trihydroxyphenyl)- Synonym
- Benzophenone, 2,3,4-trihydroxy- Synonym
- Phenyl(2,3,4-trihydroxyphenyl)methanone Synonym
- C.I. 57005 Synonym
- Alizarine Yellow A Synonym
- Alizarin Yellow A Synonym
- 2,3,4-Trihydroxybenzophenone Synonym
- Gallobenzophenone Synonym
- NSC 30665 Synonym
- PHF 005 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.22 g/mol | CAS Common Chemistry |
| 230.219 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 |
| 2.0344 | RDKit | |
| Molar Refractivity | 61.310900000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.0579088 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 |
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200 ppm
180
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140
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| 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 = 230.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O4.
