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Molecule
3′,4′-Dihydroxyflavone
CAS: 4143-64-0 · C15H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4143-64-0
- Molecular Formula
- C15H10O4
- Molecular Mass
- 254.24 g/mol
Identifiers
CAS Registry Number
4143-64-0
SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12
InChI Key
SRNPMQHYWVKBAV-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
Names and Synonyms
- 3′,4′-Dihydroxyflavone Systematic Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)- Synonym
- Flavone, 3′,4′-dihydroxy- Synonym
- 2-(3,4-Dihydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- 3′,4′-Dihydroxyflavone Synonym
- 2-(3,4-Dihydroxyphenyl)-4H-benzopyran-4-one Synonym
- 2-(3,4-Dihydroxyphenyl)chromen-4-one Synonym
- 2-(3,4-Dihydroxyphenyl)-4H-chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.24 g/mol | CAS Common Chemistry |
| 254.24099999999999 g/mol | RDKit | |
| 254.241 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=CC=CC12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H | CAS Common Chemistry |
| InChI Key | InChIKey=SRNPMQHYWVKBAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C | CAS Common Chemistry |
| Name | 3′,4′-Dihydroxyflavone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 2.871200000000001 | RDKit |
| 2.8712 | RDKit | |
| Molar Refractivity | 71.24960000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 254.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O4.
