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Molecule
Dichlorofluorescein
CAS: 76-54-0 · C20H10Cl2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-54-0
- Molecular Formula
- C20H10Cl2O5
- Molecular Mass
- 401.20 g/mol
Identifiers
CAS Registry Number
76-54-0
SMILES
O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21
InChI Key
VFNKZQNIXUFLBC-UHFFFAOYSA-N
InChI
InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
Names and Synonyms
- Dichlorofluorescein Common Name
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,7′-dichloro-3′,6′-dihydroxy- Synonym
- Fluorescein, 2′,7′-dichloro- Synonym
- 2′,7′-Dichloro-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- 2′,7′-Dichlorofluorescein Synonym
- D and C Orange No. 25 Synonym
- D and C Orange 25 Synonym
- Fluorescein 548 Synonym
- Fluorescein 27 Synonym
- 2′,7′-Dichlorofluoresceine Synonym
- Dichlorofluorescein Synonym
- 2′,7′-Dichloro-3′,6′-dihydroxyspiro[2-benzofuran-3,9′-xanthene]-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.20 g/mol | CAS Common Chemistry |
| 401.2010000000001 g/mol | RDKit | |
| 401.201 g/mol | RDKit | |
| 401.195 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlorofluorescein | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(C=3C=CC=CC13)C4=CC(Cl)=C(O)C=C4OC5=CC(O)=C(Cl)C=C52 | CAS Common Chemistry |
| InChI | InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H | CAS Common Chemistry |
| InChI Key | InChIKey=VFNKZQNIXUFLBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′,7′-Dichlorofluorescein | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 4.9726000000000035 | RDKit |
| 4.9726 | RDKit | |
| Molar Refractivity | 98.0471 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 399.99052878 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
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MW = 401.20 g/mol. Edit any field — others recompute live.
