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Molecule
Herniarin
CAS: 531-59-9 · C10H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 531-59-9
- Molecular Formula
- C10H8O3
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
531-59-9
SMILES
COc1ccc2ccc(=O)oc2c1
InChI Key
LIIALPBMIOVAHH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
Names and Synonyms
- Herniarin Synonym
- 2H-1-Benzopyran-2-one, 7-methoxy- Synonym
- Herniarin Synonym
- Coumarin, 7-methoxy- Synonym
- Umbelliferone, methyl ether Synonym
- 7-Methoxy-2H-1-benzopyran-2-one Synonym
- Ayapanin Synonym
- 7-Methoxycoumarin Synonym
- Methylumbelliferone Synonym
- NSC 404559 Synonym
- 7-Methoxychromen-2-one Synonym
- Gerniarin Synonym
- 7-Methoxy-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.17099999999996 g/mol | RDKit | |
| 176.171 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Herniarin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OC)C=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIIALPBMIOVAHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | Methylumbelliferone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 1.8016 | RDKit |
| Molar Refractivity | 49.03600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 176.047344116 g/mol | RDKit |
| Boiling Point | 130 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3.
