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Molecule
2′,7′-Dichlorodihydrofluorescein Diacetate
CAS: 4091-99-0 · C24H16Cl2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4091-99-0
- Molecular Formula
- C24H16Cl2O7
- Molecular Mass
- 487.29 g/mol
Identifiers
CAS Registry Number
4091-99-0
SMILES
CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2
InChI Key
PXEZTIWVRVSYOK-UHFFFAOYSA-N
InChI
InChI=1S/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30)
Names and Synonyms
- 2′,7′-Dichlorodihydrofluorescein Diacetate Synonym
- Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- Synonym
- Benzoic acid, o-(2,7-dichloro-3,6-dihydroxyxanthen-9-yl)-, diacetate Synonym
- 2-[3,6-Bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]benzoic acid Synonym
- 2′,7′-Dichlorodihydrofluorescein diacetate Synonym
- DCFH Synonym
- H2DCFDA Synonym
- DCFH-DA Synonym
- 2-(3,6-Diacetoxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 487.29 g/mol | CAS Common Chemistry |
| 487.2910000000003 g/mol | RDKit | |
| 487.291 g/mol | RDKit | |
| 487.285 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C2C3=CC(Cl)=C(OC(=O)C)C=C3OC4=CC(OC(=O)C)=C(Cl)C=C42 | CAS Common Chemistry |
| InChI | InChI=1S/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=PXEZTIWVRVSYOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′,7′-Dichlorodihydrofluorescein diacetate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.13000000000001 Ų | RDKit |
| 99.13 Ų | RDKit | |
| LogP | 5.828100000000004 | RDKit |
| 5.8281 | RDKit | |
| Molar Refractivity | 119.94230000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 486.02730821199987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 487.29 g/mol. Edit any field — others recompute live.
