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Molecule
Sodium 2-Naphthalenyl Phosphate (1:1)
CAS: 14463-68-4 · C10H9NaO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14463-68-4
- Molecular Formula
- C10H9NaO4P
- Molecular Mass
- 247.14 g/mol
Identifiers
CAS Registry Number
14463-68-4
SMILES
O=P(O)(O)Oc1ccc2ccccc2c1.[Na]
InChI Key
PCIHXKUPWAAROX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9O4P.Na/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H2,11,12,13);
Names and Synonyms
- Sodium 2-Naphthalenyl Phosphate (1:1) Common Name
- 2-Naphthalenol, 2-(dihydrogen phosphate), sodium salt (1:1) Synonym
- 2-Naphthol, dihydrogen phosphate monosodium salt Synonym
- 2-Naphthalenol, dihydrogen phosphate, monosodium salt Synonym
- Sodium 2-naphthalenyl phosphate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.14 g/mol | CAS Common Chemistry |
| 247.14200000000002 g/mol | RDKit | |
| 247.142 g/mol | RDKit | |
| 248.15 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9O4P.Na/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H2,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=PCIHXKUPWAAROX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 2-naphthalenyl phosphate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.9304999999999992 | RDKit |
| 1.9305 | RDKit | |
| Molar Refractivity | 62.37410000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.013614678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 247.14 g/mol. Edit any field — others recompute live.
