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Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One, 3′,6′-Dihydroxy-2′,4′,5′,7′-Tetraiodo-, Aluminum Salt (3:2)
CAS: 12227-78-0 | C20H8AlI4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12227-78-0
Molecular Formula:
C20H8AlI4O5
Molecular Mass:
862.88 g/mol
Names and Synonyms:
Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One, 3′,6′-Dihydroxy-2′,4′,5′,7′-Tetraiodo-, Aluminum Salt (3:2)
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-2′,4′,5′,7′-tetraiodo-, aluminum salt (3:2)
C.I. Pigment Red 172
Certolake Erythrosine
C.I. Food Red 14:1
C.I. Acid Red 51:1
C.I. 45430:1
Food Red 14:1
11150 Dispersed Pink
Food Red No. 3 aluminum lake
Japan Food Red No. 3 aluminum lake
Pigment Red 172
Acid Red 51:1
Ariabel Rose 300504
Japan Red 3 Aluminum Lake
Erythrosine aluminum lake
FD&C Red No. 3 Aluminum Lake
Japan Red 3AL
Identifiers:
SMILES:
O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I.[Al]
InChI:
InChI=1S/C20H8I4O5.Al/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;/h1-6,25-26H;
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 | 862.88 g/mol | CAS Common Chemistry |
| 862.8770000000001 g/mol | RDKit | |
| 862.6366039860001 g/mol | RDKit | |
| Canonical SMILES | [Al].O=C1OC2(C=3C=CC=CC13)C4=CC(I)=C(O)C(I)=C4OC5=C(I)C(O)=C(I)C=C52 | CAS Common Chemistry |
| InChI | InChI=1S/C20H8I4O5.Al/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;/h1-6,25-26H; | CAS Common Chemistry |
| InChI Key | InChIKey=OHIANNHOPJYTOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-2′,4′,5′,7′-tetraiodo-, aluminum salt (3:2) | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 5.703400000000003 | RDKit |
| Molar Refractivity | 144.64909999999992 | RDKit |
