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Molecule
2,3,4,4′-Tetrahydroxybenzophenone
CAS: 31127-54-5 · C13H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31127-54-5
- Molecular Formula
- C13H10O5
- Molecular Mass
- 246.22 g/mol
Identifiers
CAS Registry Number
31127-54-5
SMILES
O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O
InChI Key
ZRDYULMDEGRWRC-UHFFFAOYSA-N
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
Names and Synonyms
- 2,3,4,4′-Tetrahydroxybenzophenone Synonym
- Methanone, (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)- Synonym
- Benzophenone, 2,3,4,4′-tetrahydroxy- Synonym
- (4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone Synonym
- 4,2′,3′,4′-Tetrahydroxybenzophenone Synonym
- 2,3,4,4′-Tetrahydroxybenzophenone Synonym
- HBP 2344 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.22 g/mol | CAS Common Chemistry |
| 246.218 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 |
| 97.99 Ų | RDKit | |
| LogP | 1.7400000000000007 | RDKit |
| 1.74 | RDKit | |
| Molar Refractivity | 62.975700000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 246.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O5.
