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Molecule
Acid Red 95
CAS: 33239-19-9 · C20H10I2Na2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33239-19-9
- Molecular Formula
- C20H10I2Na2O5
- Molecular Mass
- 630.08 g/mol
Identifiers
CAS Registry Number
33239-19-9
SMILES
O=C1OC2(c3ccccc31)c1ccc(O)c(I)c1Oc1c2ccc(O)c1I.[Na].[Na]
InChI Key
BRILEWYGBKERAJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H10I2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;;
Names and Synonyms
- Acid Red 95 Common Name
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-4′,5′-diiodo-, sodium salt (1:2) Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-4′,5′-diiodo-, disodium salt Synonym
- Fluorescein, 4′,5′-diiodo-, disodium salt Synonym
- C.I. Acid Red 95 Synonym
- Erythrosin Y Synonym
- Certiqual diiodofluorescein Synonym
- Diiodofluorescein disodium salt Synonym
- Erythrosine Y Synonym
- Erythrosine Extra Yellowish Synonym
- Erythrosine Yellowish Synonym
- Diiodoeosine Synonym
- D and C Orange No. 11 Synonym
- Erythrosine Yellow Synonym
- C.I. 45425 Synonym
- Diiodofluorescein Synonym
- Acid Red 95 Synonym
- C Red 35 Synonym
- Japan Orange No. 207 Synonym
- Japan Orange 207 Synonym
- Erythrosine Yellowish NA Synonym
- D & C Orange 11 Synonym
- Simacid Erythrosine Y Synonym
- D&C Orange No. 11 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 630.08 g/mol | CAS Common Chemistry |
| 630.0830000000001 g/mol | RDKit | |
| 630.083 g/mol | RDKit | |
| 632.099 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC2(C3=CC=C(O)C(I)=C3OC4=C(I)C(O)=CC=C42)C=5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H10I2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;; | CAS Common Chemistry |
| InChI Key | InChIKey=BRILEWYGBKERAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Red 95 | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 4.113400000000003 | RDKit |
| 4.1134 | RDKit | |
| 3.96 | chempirical lib | |
| Molar Refractivity | 124.9691 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 629.84130798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 630.08 g/mol. Edit any field — others recompute live.
