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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 Weight:
831.6549999999999 g/mol
Names and Synonyms:
Phloxine B
Phloxine B
C.I. Acid Red 92
Red No. 28
DermaGlo DG-R 428
Phloxine B 38015
D&C Red 28-308267
D&C Red No. 28-38015
Triacid Floxine 2G
D&C Red No. 28-15347
Japan Red No. 104-1
Daiwa Red 104WB
Phyloxine B
D&C Red No. 28
D&C Red 28
Water Pink 2
Japan Red 104-1
Red No.104-1
Daiwa Red 45
Cyanosin B
Japan Red 104
Cyanosin
Aizen Acid Phloxine PB
Orient Water Pink 2
Red No. 104
Food Red No. 104
Red 104
Phloxine P
Food Red 104
Cyanosine
C.I. 45410
Cyanosin (acid dye)
Eosin bluish
Acid Red 92
3427 Veri Pur Pink
Disodium 9-(3′,4′,5′,6′-tetrachloro-o-carboxyphenyl)-6-hydroxy-6-hydroxy-2,4,5,7-tetrabromo-3-isoxanthone
D and C Red No. 28
Eosin blue
11969 Red
Eosine bluish
Eosine blue
Phloxin B
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 2′,4′,5′,7′-tetrabromo-4,5,6,7-tetrachloro-3′,6′-dihydroxy-, disodium salt
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-, sodium salt (1:2)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 831.6549999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 825.5341709080002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 35 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 8.567799999999998 | RDKit |
| molecular_mass | 831.66 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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;; None | Legacy Database |
| cas-inchi-key | InChIKey=QTYKCTXHOLKLSJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Phloxine B None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 150.3751 | RDKit |
