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4',5'-Dibrom-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-on
DIBROMOFLUORESCEIN · ORANGE 5 · CI 45370:1 · 4,5-DIBROMOFLUORESCEIN · EOSIN2J · CI 45370 · DAIDAI201 · C.I.45370A
![Molekülstruktur von 4',5'-Dibrom-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-on](/img/chemical/11689.png)
Identifikatoren & physikalische Daten
| CAS No. | 596-03-2 |
|---|---|
| Summenformel | C20H10Br2O5 |
| Durchschnittliche Molmasse | 490,1 g/mol |
| Monoisotopische Masse | 487,88949762 g/mol |
| SMILES | O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br |
| InChIKey | ZDTNHRWWURISAA-UHFFFAOYSA-N |
| PubChem CID | 11689 |
| ChEMBL | CHEMBL3561473 |
| EC No. | 209-876-0 |
| DTXSID | DTXSID7024904 |
| Lokaler Name | 4',5'-Dibrom-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 76 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 585 |
| Kosmetika | Hair dyeing |
| Lebensmittelzusatzstoffe | Drugs, Cosmetics -> FDA Regulatory Status of Color Additives |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 186.2 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID7024904] |
| Schmelzpunkt | 270-273 °C(lit.) |
| Siedepunkt | 633.7±55.0 °C(Predicted) |
| Dichte | 1.6743 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.5010 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 8.14±0.20(Predicted) |
| Farbe | Light yellow to Brown |
| Löslichkeit | 153.49μg/L at 25℃ |
| Merck | 14,3022 |
| BRN | 57189 |
| Hauptanwendungen | diagnostic assay manufacturinghematologyhistology |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR DYEINGCOLORANT |
| InChI | 1S/C20H10Br2O5/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H |
| InChIKey | ZDTNHRWWURISAA-UHFFFAOYSA-N |
| SMILES | Oc1ccc2c(Oc3c(Br)c(O)ccc3C24OC(=O)c5ccccc45)c1Br |
| CAS Datenbank | 596-03-2(CAS DataBase Reference) |
| EPA chemische Informationen | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy- (596-03-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 19.6% (36 of 184) of reports.DangerH301 (21.2%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 184 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-REACH registered substance: 4',5'-dibromo-3',6'-dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one (EC: 209-876-0)Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4',5'-dibromo-3',6'-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 3 (21.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 32129000 |
| RTECS-Nr. | LM5200000 |
| R-Sätze (R) | 36-25-36/37/38 |
| Gefahrensymbole | Xi,T |
| Sicherheitshinweise (S) | 22-24/25-45-36-26 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 Oral |
Anwendungen & Verwendung
Verwenden
4'',5''-Dibromofluorescein is a stain with an absorption maximum of 450 nm. Dyes and metabolites, Environmental Testing
Herstellung & Synthese
synthetische
Fluorescein (C.I. Acid Yellow 73, C.I. 45350) in the sodium hydroxide solution two bromination, andmade into a free acid form.