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| CAS No.: | 4159-77-7 |
|---|---|
| Name: | Rose Bengal lactone |
| Article Data: | 7 |
| Molecular Structure: | |
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|
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| Formula: | C20H4Cl4I4O5 |
| Molecular Weight: | 973.679 |
| Synonyms: | 4,5,6,7-Tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one;Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-; |
| EINECS: | 223-993-4 |
| Density: | 2.96 g/cm3 |
| Melting Point: | 280 °C (dec.)(lit.) |
| Boiling Point: | 741.8 °C at 760 mmHg |
| Flash Point: | 402.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 75.99000 |
| LogP: | 8.69780 |
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| Conditions | Yield |
|---|---|
| With iodine; sodium iodide; sodium hydroxide In water at 20 - 90℃; for 2h; Inert atmosphere; | 90.2% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water | 80% |
- 4159-77-7
Rose Bengal lactone
| Conditions | Yield |
|---|---|
| durch Jodieren; |
- 4159-77-7
Rose Bengal lactone
| Conditions | Yield |
|---|---|
| With hydrogenchloride; methanol; water; Iodine monochloride |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: methanesulfonic acid / 7.5 h / 90 °C / Inert atmosphere 2: sodium iodide; iodine; sodium hydroxide / water / 2 h / 20 - 90 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: methanesulfonic acid / 7.5 h / 90 °C / Inert atmosphere 2: sodium iodide; iodine; sodium hydroxide / water / 2 h / 20 - 90 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| In dichloromethane | 80% |
| In dichloromethane |
- 2052-49-5
tetra(n-butyl)ammonium hydroxide
- 4159-77-7
Rose Bengal lactone
- 97816-39-2
Rose Bengal bis(tetrabutylammonium) salt
| Conditions | Yield |
|---|---|
| In dichloromethane; water | 44% |
| Conditions | Yield |
|---|---|
| Stage #1: Rose Bengal lactone With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 4h; Stage #2: ethanolamine In N,N-dimethyl-formamide at 20℃; | 31% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; | 24% |
- Total:24 Page 1 of 1 1
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Specification
The Rose Bengal lactone, with the CAS registry number 4159-77-7, is also known as 4,5,6,7-Tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one. It belongs to the product categories of Q-R; Stains and Dyes; Stains & Dyes, A to. Its EINECS registry number is 223-993-4. This chemical's molecular formula is C20H4Cl4I4O5 and molecular weight is 973.67. Its IUPAC name is called 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one.
Physical properties of Rose Bengal lactone: (1)ACD/LogP: 8.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.48; (4)ACD/LogD (pH 7.4): 4.81; (5)ACD/BCF (pH 5.5): 132680.33; (6)ACD/BCF (pH 7.4): 285.04; (7)ACD/KOC (pH 5.5): 65003.51; (8)ACD/KOC (pH 7.4): 139.65; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.955; (13)Molar Refractivity: 158.99 cm3; (14)Molar Volume: 327.8 cm3; (15)Surface Tension: 119.4 dyne/cm; (16)Density: 2.96 g/cm3; (17)Flash Point: 402.4 °C; (18)Enthalpy of Vaporization: 112 kJ/mol; (19)Boiling Point: 741.8 °C at 760 mmHg; (20)Vapour Pressure: 9.39E-23 mmHg at 25°C.
Preparation: this chemical can be prepared by disodium 3,4,5,6-tetrachloro-2-(2,4,5,7-tetraiodo-6-oξdo-3-oxoxanthen-9-yl)benzoate. This reaction will need reagent conc. HCl and solvent H2O. The yield is about 80%.
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Uses of Rose Bengal lactone: it can be used to produce Rose Bengal bis(tetrabutylammonium) salt. This reaction will need solvent H2O, CH2Cl2. The yield is about 44%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C2C(=C(C(=C1I)O)I)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)I)O)I
(2)InChI: InChI=1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
(3)InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N