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Molecule
Phloxine B
CAS: 18472-87-2 · C20H4Br4Cl4Na2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18472-87-2
- Molecular Formula
- C20H4Br4Cl4Na2O5
- Molecular Mass
- 831.66 g/mol
Identifiers
CAS Registry Number
18472-87-2
SMILES
O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[Na].[Na]
InChI Key
QTYKCTXHOLKLSJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;;/h1-2,29-30H;;
Names and Synonyms
- Phloxine B Common Name
- Red No. 28 Synonym
- Phloxine B 38015 Synonym
- DermaGlo DG-R 428 Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,4′,5′,7′-tetrabromo-4,5,6,7-tetrachloro-3′,6′-dihydroxy-, sodium salt (1:2) Synonym
- Fluorescein, 2′,4′,5′,7′-tetrabromo-4,5,6,7-tetrachloro-, disodium salt Synonym
- Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,4′,5′,7′-tetrabromo-4,5,6,7-tetrachloro-3′,6′-dihydroxy-, disodium salt Synonym
- Phloxin B Synonym
- Eosine blue Synonym
- Eosine bluish Synonym
- 11969 Red Synonym
- Eosin blue Synonym
- D and C Red No. 28 Synonym
- C.I. Acid Red 92 Synonym
- Phloxine B Synonym
- Disodium 9-(3′,4′,5′,6′-tetrachloro-o-carboxyphenyl)-6-hydroxy-6-hydroxy-2,4,5,7-tetrabromo-3-isoxanthone Synonym
- 3427 Veri Pur Pink Synonym
- Acid Red 92 Synonym
- Eosin bluish Synonym
- Cyanosin (acid dye) Synonym
- C.I. 45410 Synonym
- Cyanosine Synonym
- Food Red 104 Synonym
- Phloxine P Synonym
- Red 104 Synonym
- Food Red No. 104 Synonym
- Red No. 104 Synonym
- Orient Water Pink 2 Synonym
- Aizen Acid Phloxine PB Synonym
- Cyanosin Synonym
- Japan Red 104 Synonym
- Cyanosin B Synonym
- Daiwa Red 45 Synonym
- Red No.104-1 Synonym
- Japan Red 104-1 Synonym
- Water Pink 2 Synonym
- D&C Red 28 Synonym
- D&C Red No. 28 Synonym
- Phyloxine B Synonym
- Daiwa Red 104WB Synonym
- Japan Red No. 104-1 Synonym
- D&C Red No. 28-15347 Synonym
- Triacid Floxine 2G Synonym
- D&C Red No. 28-38015 Synonym
- D&C Red 28-308267 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 831.66 g/mol | CAS Common Chemistry |
| 831.6549999999999 g/mol | RDKit | |
| 831.655 g/mol | RDKit | |
| 833.659 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC2(C3=CC(Br)=C(O)C(Br)=C3OC4=C(Br)C(O)=C(Br)C=C42)C=5C(Cl)=C(Cl)C(Cl)=C(Cl)C15 | CAS Common Chemistry |
| InChI | InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26;;/h1-2,29-30H;; | CAS Common Chemistry |
| InChI Key | InChIKey=QTYKCTXHOLKLSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phloxine B | CAS Common Chemistry |
| Heavy Atom Count | 35 | 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 | 8.567799999999998 | RDKit |
| 8.5678 | RDKit | |
| Molar Refractivity | 150.3751 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 825.5341709080002 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.
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MW = 831.66 g/mol. Edit any field — others recompute live.
