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Red 21
CAS: 15086-94-9 | C20H8Br4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15086-94-9
Molecular Formula:
C20H8Br4O5
Molecular Mass:
647.90 g/mol
Names and Synonyms:
Red 21
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,4′,5′,7′-tetrabromo-3′,6′-dihydroxy-
Fluorescein, 2′,4′,5′,7′-tetrabromo-
2′,4′,5′,7′-Tetrabromo-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
D and C Red No. 21
3,6-Dihydroxy-2,4,5,7-tetrabromospiro[xanthene-9,3′-phthalide]
2′,4′,5′,7′-Tetrabromofluorescein
Red No. 223
Solvent Red 43
C.I. Solvent Red 43
Japan Red 223
Japan Red No. 223
Eosin acid
Eosine acid
C.I. 45380:2
D&C Red No. 21
Eosin Y spirit soluble
D&C Red 21
NSC 244436
Red 21
AMI 5
2′,4′,5′,7′-Tetrabromo-3′,6′-dihydroxyspiro[2-benzofuran-3,9′-xanthene]-1-one
Identifiers:
SMILES:
O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br
InChI:
InChI=1S/C20H8Br4O5/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 | 647.90 g/mol | CAS Common Chemistry |
| 647.8950000000001 g/mol | RDKit | |
| 643.710521756 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C=3C=CC=CC13)C4=CC(Br)=C(O)C(Br)=C4OC5=C(Br)C(O)=C(Br)C=C52 | CAS Common Chemistry |
| InChI | InChI=1S/C20H8Br4O5/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=DBZJJPROPLPMSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Red 21 | 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 | 6.715800000000003 | RDKit |
| Molar Refractivity | 118.8271 | RDKit |
