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4,5,6,7-Tetrachlorofluorescein
CAS: 6262-21-1 | C20H8Cl4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6262-21-1
Molecular Formula:
C20H8Cl4O5
Molecular Mass:
470.09 g/mol
Names and Synonyms:
4,5,6,7-Tetrachlorofluorescein
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 4,5,6,7-tetrachloro-3′,6′-dihydroxy-
Fluorescein, 4,5,6,7-tetrachloro-
4,5,6,7-Tetrachloro-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
4,5,6,7-Tetrachlorofluorescein
3′,4′,5′,6′-Tetrachlorofluorescein
Tetrachlorofluorescein
Identifiers:
SMILES:
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChI:
InChI=1S/C20H8Cl4O5/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)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 | 470.09 g/mol | CAS Common Chemistry |
| 470.0910000000002 g/mol | RDKit | |
| 467.91258407600003 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(O)C=C3OC4=CC(O)=CC=C42)C=5C(Cl)=C(Cl)C(Cl)=C(Cl)C15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H8Cl4O5/c21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20/h1-6,25-26H | CAS Common Chemistry |
| InChI Key | InChIKey=QCPFFGGFHNZBEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5,6,7-Tetrachlorofluorescein | 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 | 6.2794000000000025 | RDKit |
| Molar Refractivity | 108.06710000000001 | RDKit |
