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Benzoic Acid, 2-(6-Hydroxy-2,4,5,7-Tetraiodo-3-Oxo-3H-Xanthen-9-Yl)-, Sodium Salt (1:2)
CAS: 568-63-8 | C20H8I4Na2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
568-63-8
Molecular Formula:
C20H8I4Na2O5
Molecular Mass:
881.88 g/mol
Names and Synonyms:
Benzoic Acid, 2-(6-Hydroxy-2,4,5,7-Tetraiodo-3-Oxo-3H-Xanthen-9-Yl)-, Sodium Salt (1:2)
Benzoic acid, 2-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)-, sodium salt (1:2)
Fluorescein, 2′,4′,5′,7′-tetraiodo-, disodium salt
Benzoic acid, 2-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)-, disodium salt
Erythrosine sodium
Identifiers:
SMILES:
O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.[Na].[Na]
InChI:
InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;
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 | 881.88 g/mol | CAS Common Chemistry |
| 881.8750000000001 g/mol | RDKit | |
| 881.6346039160001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C=1C=CC=CC1C2=C3C=C(I)C(=O)C(I)=C3OC=4C(I)=C(O)C(I)=CC42 | CAS Common Chemistry |
| InChI | InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);; | CAS Common Chemistry |
| InChI Key | InChIKey=HSVVEYNANGCLTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.74 Ų | RDKit |
| LogP | 5.625400000000003 | RDKit |
| Molar Refractivity | 155.54209999999992 | RDKit |
