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Molecule
Solvent Red 72
CAS: 596-03-2 · C20H10Br2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 596-03-2
- Molecular Formula
- C20H10Br2O5
- Molecular Mass
- 490.10 g/mol
Identifiers
CAS Registry Number
596-03-2
SMILES
O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br
InChI Key
ZDTNHRWWURISAA-UHFFFAOYSA-N
InChI
InChI=1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H
Names and Synonyms
- Solvent Red 72 Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 4′,5′-dibromo-3′,6′-dihydroxy- Synonym
- Fluorescein, 4′,5′-dibromo- Synonym
- 4′,5′-Dibromo-3′,6′-dihydroxyspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one Synonym
- C.I. Solvent Red 72 Synonym
- D and C Orange No. 5 Synonym
- 4′,5′-Dibromofluorescein Synonym
- C.I. 45370:1 Synonym
- Solvent Red 72 Synonym
- Eosinic acid Synonym
- Japan Orange 201 Synonym
- Japan Orange No. 201 Synonym
- D&C Orange No. 5 Synonym
- D & C Orange 5 Synonym
- Orange No. 201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 490.10 g/mol | CAS Common Chemistry |
| 490.1030000000001 g/mol | RDKit | |
| 490.103 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(O)C(Br)=C3OC4=C(Br)C(O)=CC=C42)C=5C=CC=CC15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDTNHRWWURISAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285 °C | CAS Common Chemistry |
| Name | Solvent Red 72 | 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 | 5.190800000000002 | RDKit |
| 5.1908 | RDKit | |
| Molar Refractivity | 103.42710000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 487.88949762 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 490.10 g/mol. Edit any field — others recompute live.
