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Sodium 2-Naphthalenyl Phosphate (1:1)
CAS: 14463-68-4 | C10H9NaO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14463-68-4
Molecular Formula:
C10H9NaO4P
Molecular Mass:
247.14 g/mol
Names and Synonyms:
Sodium 2-Naphthalenyl Phosphate (1:1)
2-Naphthalenol, 2-(dihydrogen phosphate), sodium salt (1:1)
2-Naphthol, dihydrogen phosphate monosodium salt
2-Naphthalenol, dihydrogen phosphate, monosodium salt
Sodium 2-naphthalenyl phosphate (1:1)
Identifiers:
SMILES:
O=P(O)(O)Oc1ccc2ccccc2c1.[Na]
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);
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 | 247.14 g/mol | CAS Common Chemistry |
| 247.14200000000002 g/mol | RDKit | |
| 247.013614678 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 62.37410000000003 | RDKit |
