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Molecule
Daphnetin
CAS: 486-35-1 · C9H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 486-35-1
- Molecular Formula
- C9H6O4
- Molecular Mass
- 178.14 g/mol
Identifiers
CAS Registry Number
486-35-1
SMILES
O=c1ccc2ccc(O)c(O)c2o1
InChI Key
ATEFPOUAMCWAQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
Names and Synonyms
- Daphnetin Synonym
- 2H-1-Benzopyran-2-one, 7,8-dihydroxy- Synonym
- Daphnetin Synonym
- Coumarin, 7,8-dihydroxy- Synonym
- 7,8-Dihydroxy-2H-1-benzopyran-2-one Synonym
- Daphnetol Synonym
- 7,8-Dihydroxycoumarin Synonym
- Ruixiangsu Synonym
- NSC 633563 Synonym
- 7,8-Dihydroxy-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.14 g/mol | CAS Common Chemistry |
| 178.14299999999997 g/mol | RDKit | |
| 178.143 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C(O)=C(O)C=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H | CAS Common Chemistry |
| InChI Key | InChIKey=ATEFPOUAMCWAQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262 °C | CAS Common Chemistry |
| Name | Daphnetin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 1.2041999999999997 | RDKit |
| 1.2042 | RDKit | |
| Molar Refractivity | 45.81360000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.026608672 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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 178.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O4.
