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Molecule
2H-1-Benzopyran-2-One, 4-Methyl-7-(Phosphonooxy)-, Sodium Salt (1:2)
CAS: 22919-26-2 · C10H9Na2O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22919-26-2
- Molecular Formula
- C10H9Na2O6P
- Molecular Mass
- 302.13 g/mol
Identifiers
CAS Registry Number
22919-26-2
SMILES
Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12.[Na].[Na]
InChI Key
WKBGUNKXNNJMLX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9O6P.2Na/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;;/h2-5H,1H3,(H2,12,13,14);;
Names and Synonyms
- 2H-1-Benzopyran-2-One, 4-Methyl-7-(Phosphonooxy)-, Sodium Salt (1:2) Systematic Name
- 2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-, sodium salt (1:2) Synonym
- Coumarin, 7-hydroxy-4-methyl-, dihydrogen phosphate disodium salt Synonym
- 2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-, disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.13 g/mol | CAS Common Chemistry |
| 304.146 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC=2C=C(OP(=O)(O)O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9O6P.2Na/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;;/h2-5H,1H3,(H2,12,13,14);; | CAS Common Chemistry |
| InChI Key | InChIKey=WKBGUNKXNNJMLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.97 Ų | RDKit |
| 106.65 Ų | chempirical lib | |
| LogP | 0.8113199999999996 | RDKit |
| 0.8113 | RDKit | |
| 0.85 | chempirical lib | |
| Molar Refractivity | 71.40110000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 301.99321319800003 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 |
|---|
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 = 302.13 g/mol. Edit any field — others recompute live.
