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Phloxine B
CAS: 18472-87-2 | C20H4Br4Cl4Na2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18472-87-2
Molecular Formula:
C20H4Br4Cl4Na2O5
Molecular Mass:
831.66 g/mol
Names and Synonyms:
Phloxine B
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)
Fluorescein, 2′,4′,5′,7′-tetrabromo-4,5,6,7-tetrachloro-, disodium salt
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,4′,5′,7′-tetrabromo-4,5,6,7-tetrachloro-3′,6′-dihydroxy-, disodium salt
Phloxin B
Eosine blue
Eosine bluish
11969 Red
Eosin blue
D and C Red No. 28
C.I. Acid Red 92
Phloxine B
Disodium 9-(3′,4′,5′,6′-tetrachloro-o-carboxyphenyl)-6-hydroxy-6-hydroxy-2,4,5,7-tetrabromo-3-isoxanthone
3427 Veri Pur Pink
Acid Red 92
Eosin bluish
Cyanosin (acid dye)
C.I. 45410
Cyanosine
Food Red 104
Phloxine P
Red 104
Food Red No. 104
Red No. 104
Orient Water Pink 2
Aizen Acid Phloxine PB
Cyanosin
Japan Red 104
Cyanosin B
Daiwa Red 45
Red No.104-1
Japan Red 104-1
Water Pink 2
D&C Red 28
D&C Red No. 28
Phyloxine B
Daiwa Red 104WB
Japan Red No. 104-1
D&C Red No. 28-15347
Triacid Floxine 2G
D&C Red No. 28-38015
D&C Red 28-308267
Phloxine B 38015
DermaGlo DG-R 428
Red No. 28
Identifiers:
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:
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;;
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 | 831.66 g/mol | CAS Common Chemistry |
| 831.6549999999999 g/mol | RDKit | |
| 825.5341709080002 g/mol | RDKit | |
| 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 |
| LogP | 8.567799999999998 | RDKit |
| Molar Refractivity | 150.3751 | RDKit |
