Back to Search
Daphnetin
CAS: 486-35-1 | C9H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
486-35-1
Molecular Formula:
C9H6O4
Molecular Mass:
178.14 g/mol
Names and Synonyms:
Daphnetin
2H-1-Benzopyran-2-one, 7,8-dihydroxy-
Daphnetin
Coumarin, 7,8-dihydroxy-
7,8-Dihydroxy-2H-1-benzopyran-2-one
Daphnetol
7,8-Dihydroxycoumarin
Ruixiangsu
NSC 633563
7,8-Dihydroxy-2H-chromen-2-one
Identifiers:
SMILES:
O=c1ccc2ccc(O)c(O)c2o1
InChI:
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
Key Properties
Melting Point
262 °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 | 178.14 g/mol | CAS Common Chemistry |
| 178.14299999999997 g/mol | RDKit | |
| 178.026608672 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 |
| LogP | 1.2041999999999997 | RDKit |
| Molar Refractivity | 45.81360000000001 | RDKit |
