Back to Search
Molecule
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
Identifiers
CAS Registry Number
12227-78-0
SMILES
O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I.[Al]
InChI Key
OHIANNHOPJYTOK-UHFFFAOYSA-N
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;
Names and Synonyms
- Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One, 3′,6′-Dihydroxy-2′,4′,5′,7′-Tetraiodo-, Aluminum Salt (3:2) Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 3′,6′-dihydroxy-2′,4′,5′,7′-tetraiodo-, aluminum salt (3:2) Synonym
- C.I. Pigment Red 172 Synonym
- Certolake Erythrosine Synonym
- C.I. Food Red 14:1 Synonym
- C.I. Acid Red 51:1 Synonym
- C.I. 45430:1 Synonym
- Food Red 14:1 Synonym
- 11150 Dispersed Pink Synonym
- Food Red No. 3 aluminum lake Synonym
- Japan Food Red No. 3 aluminum lake Synonym
- Pigment Red 172 Synonym
- Acid Red 51:1 Synonym
- Ariabel Rose 300504 Synonym
- Japan Red 3 Aluminum Lake Synonym
- Erythrosine aluminum lake Synonym
- FD&C Red No. 3 Aluminum Lake Synonym
- Japan Red 3AL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 862.88 g/mol | CAS Common Chemistry |
| 862.8770000000001 g/mol | RDKit | |
| 862.877 g/mol | RDKit | |
| 865.901 g/mol | chempirical lib | |
| 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 |
| 75.99 Ų | RDKit | |
| LogP | 5.703400000000003 | RDKit |
| 5.7034 | RDKit | |
| 5.93 | chempirical lib | |
| Molar Refractivity | 144.64909999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 862.6366039860001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 862.88 g/mol. Edit any field — others recompute live.
