Calcofluor White
Basic information
- CAS
4193-55-9- Standard SMILES
O=S(=O)([O-])c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+]- InChIKey
YJHDFAAFYNRKQE-UHFFFAOYSA-L- Molecular formula
- C40H42N12Na2O10S2
- Average molar mass
- 960.9 g/mol
- Monoisotopic mass
- 960.23836649
Names & identifiers
- Preferred name
- Calcofluor White
- IUPAC
- disodium;5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
- English name
- Fluorescent Brightener 28
- Molecular formula
- C40H45N12NaO10S2
- Molecular weight
- 940.98
Names & synonyms
CHEBI:50011RefChem:572424Calcofluor WhiteC.I. Fluorescent Brightener 28Disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonateC.I. Fluorescent Brightener 28, disodium saltSCHEMBL157626orb1987379DTXSID9044669SCHEMBL30548125Disodium 4,4'-bis[6-anilino-[4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonatedisodium;5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
Show more names
cellufluorFluorescent Brightener 28 (Technical Grade)4,4’-bis[[2-Anilino-4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-6-yl]amino]stilbene-2,2’-disulfonicacid,disodiumsaltuvitex4bmfluostainikayaphorfbphorwiteartinopal5bmstinopalunpa
Properties
Computed structural properties
- Topological polar surface area
- 344 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 20
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,470
Experimental & physicochemical properties
Chemical ClassesDyes -> Carbocyanine Dyes
Physical DescriptionYellowish odorless solid; [OECD SIDS]
Physicochemical properties
- Melting point
- 290 °C · 290°C
- Density
- 1.37 · 1.37[at 20℃]
- vapor pressure
- 0 · 0-0Pa at 25℃
- storage temp.
- Hygroscopic, Room Temperature, Under inert atmosphere
- solubility
- DMSO (Slightly, Sonicated), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- color
- Light Yellow to Yellow
- Water Solubility
- 10 · 10-48.2g/L at 20-26℃
- Stability
- Hygroscopic
- InChIKey
- YJHDFAAFYNRKQE-YHPRVSEPSA-L
- SMILES
- [Na+].[Na+].OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc3ccc(\C=C\c4ccc(Nc5nc(Nc6ccccc6)nc(n5)N(CCO)CCO)cc4S([O-])(=O)=O)c(c3)S([O-])(=O)=O)n1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.8% (268 of 274) of all reports.
Not Classified
Aggregated GHS information provided per 274 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: Disodium 4,4'-bis[6-anilino-[4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (EC: 224-073-5)
Hazards Summary
A moderate eye irritant; [RTECS] Causes no skin irritation and minor eye irritation in rabbits; Not a skin sensitizer in a guinea pig maximization assay; In 2-year oral studies, male rats had minor reduction in body weigh and increased relative liver weight (considered adaptive); No effects noted for females at the highest tested doses; No evidence of developmental toxicity, teratogenicity, mutagenicity, or carcinogenicity; [OECD SIDS] An irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 1
- tsca
- TSCA listed
- Toxicity
- LD50 orl-rat: 14,530 mg/kg MVCRB3 2,193,73
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 12 - Non Combustible Liquids
- Hazard statements
- H319
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used to allow enhanced visualization of tissues.
Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags.
Uses & manufacturing
Uses
Used as a whitening agent for paper and textiles; Can be used to brighten polyamides; [OECD SIDS] Also used to make soaps and cleaning compounds; [Reference #1] Fluorochrome with affinity for chitin and cellulose. [ChemIDplus]
Pulp and Paper Processing [Category: Industry]
Applications
UsesFluorescent brightener 28 (CAS# 4193-55-9) is a fluorescent whitening agent used for textiles.
Additional notes
DefinitionChEBI: Calcofluor White is an organic sodium salt. It contains a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate.
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