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Fosfosal
CAS: 6064-83-1 | C7H7O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6064-83-1
Molecular Formula:
C7H7O6P
Molecular Mass:
218.10 g/mol
Names and Synonyms:
Fosfosal
Benzoic acid, 2-(phosphonooxy)-
Salicylic acid, dihydrogen phosphate
Salicylic acid, phosphate
2-(Phosphonooxy)benzoic acid
o-Carboxyphenyl phosphate
Salicyl phosphate
2-Carboxyphenyl dihydrogen phosphate
Phosphoric acid o-carboxyphenyl ester
UR 1522
Fosfosal
UR 1521
Disdolen
2-Phosphonoxybenzoic acid
NSC 46475
Identifiers:
SMILES:
O=C(O)c1ccccc1OP(=O)(O)O
InChI:
InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
Key Properties
Melting Point
169 °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 | 218.10 g/mol | CAS Common Chemistry |
| 218.10099999999997 g/mol | RDKit | |
| 217.998024574 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OP(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FFKUDWZICMJVPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | Fosfosal | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.06 Ų | RDKit |
| LogP | 0.8562999999999998 | RDKit |
| Molar Refractivity | 46.073400000000014 | RDKit |
