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| CAS No.: | 2321-07-5 |
|---|---|
| Name: | Fluorescein |
| Molecular Structure: | |
|
|
|
| Formula: | C20H12O5 |
| Molecular Weight: | 332.312 |
| Synonyms: | Fluorescein(8CI);3,6-Dihydroxyspiro[xanthene-9,3'-phthalide];3',6'-Fluorandiol;Benzoic acid,2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-;C.I. 45350:1;D and C Yellow No. 7;3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one;C Yellow No. 7;Japan Yellow 201;Japan Yellow No. 201;Resorcinolphthalein;Yellow fluorescein; |
| EINECS: | 219-031-8 |
| Density: | 1.602 g/cm3 |
| Melting Point: | 314-316 °C |
| Boiling Point: | 620.8 °C at 760 mmHg |
| Flash Point: | 232.6 °C |
| Solubility: | Insoluble in water |
| Appearance: | orange-red crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 43-36/37/38 |
| Safety: | 22-24/25-26-36/37/39-27 |
| PSA: | 87.74000 |
| LogP: | 3.96860 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
| Conditions | Yield |
|---|---|
| In phosphoric acid for 0.00833333h; Microwave irradiation; | 97% |
| With Zn0.95*Ti0.05O In neat (no solvent) at 160℃; for 1.33h; Catalytic behavior; Reagent/catalyst; Temperature; Time; Green chemistry; | 95% |
| With citric acid In toluene for 3h; Solvent; Reflux; Large scale; | 94.8% |
| Conditions | Yield |
|---|---|
| Stage #1: fluorescein diacetate With sodium hydroxide In methanol; water for 1.5h; Heating / reflux; Stage #2: With hydrogenchloride In ethanol; water at 20 - 25℃; for 1h; pH=1 - 2.5; | 80% |
| With water In acetonitrile pH=4.8; aq. acetate buffer; | |
| With porcine liver carboxylesterase In 2-methoxy-ethanol; water at 37℃; for 0.5h; pH=8; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With oxygen; nitrogen(II) oxide at 25℃; pH=7.4; Air; aq. HEPES buffer; | 78.3% |
| With sodium acetate In chloroform; acetic anhydride; acetic acid |
- 25932-69-8
2-<2,7-Dihydroxy-naphthoyl>-benzoesaeure
- 108-46-3
recorcinol
A
- 582-17-2
2,7-Dihydroxynaphthalene
B
- 2321-07-5
fluorescein
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In toluene | A 43% B 20% |
| Conditions | Yield |
|---|---|
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With zinc(II) chloride |
| Conditions | Yield |
|---|---|
| at 180℃; |
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History
Fluorescein (CAS NO.2321-07-5) was first synthesized by Adolf von Baeyer in 1871.
Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Specification
The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-, with the CAS registry number 2321-07-5, is also known as 3',6'-Dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one. It belongs to the product categories of E-F Fluorescent Probes, Labels, Particles and Stains; Fluorescein and Derivatives; Fluorescent Labels; Stains and Dyes; Aromatics; Fluorescent Labels & Indicators; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 219-031-8. This chemical's molecular formula is C20H12O5 and molecular weight is 332.31. What's more, its systematic name is 3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one. Its classification codes are: (1)Coloring Agents; (2)Contrast media; (3)Diagnostic aid [corneal trauma indicator]; (4)Fluorescent Dyes; (5)Indicators and Reagents; (6)Luminescent Agents; (7)Mutation data. It is a phthalic indicator dye that appears yellow-green in normal tear film and bright green in a more alkaline medium, and is used therapeutically as a diagnostic aid in corneal injuries and corneal trauma. It has been approved by FDA for use in externally applied drugs and cosmetics. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.
Physical properties of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy- are: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.682; (4)ACD/LogD (pH 7.4): 2.677; (5)ACD/BCF (pH 5.5): 64.328; (6)ACD/BCF (pH 7.4): 63.627; (7)ACD/KOC (pH 5.5): 685.565; (8)ACD/KOC (pH 7.4): 678.096; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.99 Å2; (13)Index of Refraction: 1.792; (14)Molar Refractivity: 87.995 cm3; (15)Molar Volume: 207.439 cm3; (16)Polarizability: 34.884×10-24cm3; (17)Surface Tension: 90.403 dyne/cm; (18)Density: 1.602 g/cm3; (19)Flash Point: 232.645 °C; (20)Enthalpy of Vaporization: 95.37 kJ/mol; (21)Boiling Point: 620.841 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by phthalic acid anhydride and benzene-1,3-diol at the temperature of 160 °C. This reaction will need reagent conc. H2SO4 with the reaction time of 5 min. The yield is about 88%.
![Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy- can be prepared by phthalic acid anhydride and benzene-1,3-diol at the temperature of 160 °C](/UserFilesUpload/Preparation of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-.jpg)
Uses of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-: it can be used to produce 2-(2,4-dihydroxy-benzoyl)-benzoic acid by heating. It will need reagent KOH and solvent H2O with the reaction time of 5 hours. The yield is about 86%.
![Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy- can be used to produce 2-(2,4-dihydroxy-benzoyl)-benzoic acid by heating](/UserFilesUpload/Uses of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-.jpg)
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin and may cause sensitisation by skin contact. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should take off immediately all contaminated clothing. You should not breathe dust. When using it, you must avoid contact with eyes and need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
(2)Std. InChI: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H
(3)Std. InChIKey: GNBHRKFJIUUOQI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LDLo | unreported | 400mg/kg (400mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. | |
| man | TDLo | intravenous | 7143nL/kg (7143mL/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | American Journal of Ophthalmology. Vol. 126, Pg. 837, 1998. |
| mouse | LD50 | intravenous | 300mg/kg (300mg/kg) | United States Patent Document. Vol. #4775625. | |
| mouse | LDLo | unreported | 600mg/kg (600mg/kg) | "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935. | |
| rabbit | LDLo | intravenous | 300mg/kg (300mg/kg) | International Journal of Leprosy and Other Mycobacterial Diseases. Vol. 2, Pg. 257, 1934. | |
| rat | LDLo | intraperitoneal | 600mg/kg (600mg/kg) | International Journal of Leprosy and Other Mycobacterial Diseases. Vol. 2, Pg. 257, 1934. |