Back to Search
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
Names and Synonyms:
Acid Red 95
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-4′,5′-diiodo-, sodium salt (1:2)
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-4′,5′-diiodo-, disodium salt
Fluorescein, 4′,5′-diiodo-, disodium salt
C.I. Acid Red 95
Erythrosin Y
Certiqual diiodofluorescein
Diiodofluorescein disodium salt
Erythrosine Y
Erythrosine Extra Yellowish
Erythrosine Yellowish
Diiodoeosine
D and C Orange No. 11
Erythrosine Yellow
C.I. 45425
Diiodofluorescein
Acid Red 95
C Red 35
Japan Orange No. 207
Japan Orange 207
Erythrosine Yellowish NA
D & C Orange 11
Simacid Erythrosine Y
D&C Orange No. 11
Identifiers:
SMILES:
O=C1OC2(c3ccccc31)c1ccc(O)c(I)c1Oc1c2ccc(O)c1I.[Na].[Na]
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;;
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 | 630.08 g/mol | CAS Common Chemistry |
| 630.0830000000001 g/mol | RDKit | |
| 629.84130798 g/mol | RDKit | |
| 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 |
| LogP | 4.113400000000003 | RDKit |
| Molar Refractivity | 124.9691 | RDKit |
