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Molecule
Fluorescent Brightener 85
CAS: 12224-06-5 · C36H36N12Na2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12224-06-5
- Molecular Formula
- C36H36N12Na2O8S2
- Molecular Mass
- 874.87 g/mol
Identifiers
CAS Registry Number
12224-06-5
SMILES
O=S(=O)(O)c1cc(N=c2[nH]c(=NCCO)[nH]c(=Nc3ccccc3)[nH]2)ccc1C=Cc1ccc(N=c2[nH]c(=NCCO)[nH]c(=Nc3ccccc3)[nH]2)cc1S(=O)(=O)O.[Na].[Na]
InChI Key
FBOZMGSGULUPOB-UHFFFAOYSA-N
InChI
InChI=1S/C36H36N12O8S2.2Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;
Names and Synonyms
- Fluorescent Brightener 85 Common Name
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, sodium salt (1:2) Synonym
- 2,2′-Stilbenedisulfonic acid, 4,4′-bis[[4-anilino-6-[(2-hydroxyethyl)amino]-s-triazin-2-yl]amino]-, disodium salt Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt Synonym
- Disodium 4,4′-bis[(4′′-(2′′′-hydroxyethylamino)-6′′-anilino-1′′,3′′,5′′-triazin-2′′-yl)amino]-2,2′-stilbenedisulfonate Synonym
- Disodium 4,4′-bis[[4-anilino-6-(2-hydroxyethylamino)-s-triazin-2-yl]amino]-2,2′-stilbenedisulfonate Synonym
- FBA 85 Synonym
- C.I. Fluorescent Brightening Agent 85 Synonym
- Kayaphor AB Synonym
- Kayaphor LB Synonym
- Mikephor BP Synonym
- Whitex BH Synonym
- Whitex BK Synonym
- Whitex LBH Synonym
- C.I. Fluorescent Brightener 85 Synonym
- Kayaphor B Synonym
- Fluorescent Brightener 85 Synonym
- Mikephor BX Conc Synonym
- Mikephor BX Synonym
- C.I. 406225 Synonym
- Whitex BK conc. Synonym
- Kayaphor BLS Synonym
- VBL Synonym
- Fluorescent Brightener VBL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 874.87 g/mol | CAS Common Chemistry |
| 874.874 g/mol | RDKit | |
| 876.876 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)O)NC3=NC(=NC(=N3)NCCO)NC=4C=CC=CC4)NC5=NC(=NC(=N5)NCCO)NC=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C36H36N12O8S2.2Na/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26;;/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);; | CAS Common Chemistry |
| InChI Key | InChIKey=FBOZMGSGULUPOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluorescent Brightener 85 | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 318.09999999999997 Ų | RDKit |
| 318.1 Ų | RDKit | |
| LogP | 0.27300000000000413 | RDKit |
| 0.273 | RDKit | |
| Molar Refractivity | 220.74499999999972 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 874.2015866720002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 874.87 g/mol. Edit any field — others recompute live.
