disodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 134126
• Molecular Formular: C20H2Cl4I4Na2O5
• Molecular Mass: 1017.6363
• Monoisotopic Mass: 1015.46306445
• SMILES: c1c2c(c3cc(c(=O)c(c3oc2c(c(c1I)[O-])I)I)I)c1c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)[O-])c1c2cc(I)c(=O)c(c2oc2c1cc(I)c(c2I)[O-])I.[Na+].[Na+]
• InChI: InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
• InChIKey: UWBXIFCTIZXXLS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: disodium rose bengal(2-)
• Synonyms: Rose Bengal sodium salt; 4,5,6,7-Tetrachloro-2′,4′,5′,7′-tetraiodofluorescein disodium salt; Acid Red 94; Bengal Rose B sodium salt; Rose Bengal sodium salt; Rose bengal; 四氯四碘荧光素 钠盐; 孟加拉玫瑰红 B 钠盐; 酸性红 94; 虎红 钠盐; 四氯四碘荧光素 二钠盐; 虎红 钠盐

Database IDs

• CAS Number: 632-69-9
• EC Number: 211-183-3
• MDL Number: MFCD00005043
• Beilstein Number: 3645857
• PubChem SID: 24859827; 24899365; 24899371; 24851870; 162228403
• PubChem CID: 32343
• Color Index Number: 45440

CALCULATED PROPERTIES

• Acid pKa: 2.5476706
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.0580564
• LogD (pH = 7.4): 3.6916604
• Log P: 8.77988
• Molar Refractivity: 197.4422 cm^3
• Polarizability: 63.430214 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 548 nm; λmax 549 nm

Safety Information

• RTECS: LM5920000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: certified by the Biological Stain Commission
• Compostion: Dye content, ≥80%; Dye content, ≥85%; Dye content, 90%; Dye content, 95%
• Empirical Formula (Hill Notation): C20H2Cl4I4Na2O5

DETAILS

Sigma Aldrich - R4507

包装
5, 25 g in glass bottle
Suitability
经过认证适用于土壤细菌的 Conn 技术；在用于角蛋白和粘液的 Kreyberg 染剂中替代焰红染料 B。

Sigma Aldrich - R3877

包装
5, 25 g in glass bottle

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Frequently Asked Questions
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Packaging
1, 5 g in glass bottle

Sigma Aldrich - 198250

Packaging
5, 25 g in glass bottle