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Molecule
Rose Bengal Sodium Salt
CAS: 632-69-9 · C20H4Cl4I4Na2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 632-69-9
- Molecular Formula
- C20H4Cl4I4Na2O5
- Molecular Mass
- 1019.66 g/mol
Identifiers
CAS Registry Number
632-69-9
SMILES
O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na].[Na]
InChI Key
DPBQSRZQYAYDGY-UHFFFAOYSA-N
InChI
InChI=1S/C20H4Cl4I4O5.2Na/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;;/h1-2,29-30H;;
Names and Synonyms
- Rose Bengal Sodium Salt Common Name
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 4,5,6,7-tetrachloro-3′,6′-dihydroxy-2′,4′,5′,7′-tetraiodo-, sodium salt (1:2) Synonym
- Fluorescein, 4,5,6,7-tetrachloro-2′,4′,5′,7′-tetraiodo-, disodium salt Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 4,5,6,7-tetrachloro-3′,6′-dihydroxy-2′,4′,5′,7′-tetraiodo-, disodium salt Synonym
- 3′,4′,5′,6′-Tetrachloro-2,4,5,7-tetraiodofluorescein disodium salt Synonym
- Sodium tetraiodotetrachlorofluorescein Synonym
- Rose Bengal sodium Synonym
- Rose Bengal Extra Synonym
- Rose Bengal disodium salt Synonym
- Japan Red 105-1 Synonym
- 2′,4′,5′,7′-Tetraiodo-3,4,5,6-tetrachlorofluorescein disodium salt Synonym
- Red No. 105-1 Synonym
- Rose Bengal disodium Synonym
- Rose Bengal sodium salt Synonym
- Acid Red 94 disodium salt Synonym
- PV 10 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1019.66 g/mol | CAS Common Chemistry |
| 1019.6549999999997 g/mol | RDKit | |
| 1019.655 g/mol | RDKit | |
| 1021.659 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC2(C3=CC(I)=C(O)C(I)=C3OC4=C(I)C(O)=C(I)C=C42)C=5C(Cl)=C(Cl)C(Cl)=C(Cl)C15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H4Cl4I4O5.2Na/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28;;/h1-2,29-30H;; | CAS Common Chemistry |
| InChI Key | InChIKey=DPBQSRZQYAYDGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rose Bengal sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| 75.99 Ų | RDKit | |
| LogP | 7.936199999999998 | RDKit |
| 7.9362 | RDKit | |
| 8.08 | chempirical lib | |
| Molar Refractivity | 170.44309999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 1017.4787145080003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| 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.
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MW = 1019.66 g/mol. Edit any field — others recompute live.
