disodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)

• ChemBase编号: 295434
• 分子式: C20H2Cl4I4Na2O5
• 平均质量: 1017.6363
• 单一同位素质量: 1015.46306445
• SMILES: c1c2c(c(c(c1I)[O-])I)Oc1c(cc(c(c1I)[O-])I)C12c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1.[Na+].[Na+]
• Canonical SMILES: [O-]c1c(I)cc2c(c1I)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1I)[O-])I.[Na+].[Na+]
• InChI: InChI=1S/C20H4Cl4I4O5.2Na/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;;/q;2*+1/p-2
• InChIKey: KCQREHTWEUECQT-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)
• IUPAC传统名: disodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)
• 别名: 孟加拉玫瑰红; Acid Red 94; C.I. 45440; Rose Bengal

登记号

• CAS号: 632-69-9
• EC号: 211-183-3
• MDL号: MFCD00151169
• Beilstein号: 3645857
• 默克索引号: 148262
• PubChem SID: 180680965
• PubChem CID: 69438

理论计算性质

• Acid pKa: 6.4986353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.970146
• LogD (pH = 7.4): 8.645218
• Log P: 10.0123
• 摩尔折射率: 184.9899 cm^3
• 极化性: 63.55118 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300°C

安全信息

• 保存注意事项: Light Sensitive
• RTECS编号: LM5920000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

参考文献

• Photosensitizer, widely used for the generation of singlet oxygen. For use of this species in the ene reaction with alkenes to give allylic hydroperoxides, readily reducible to allylic alcohols, see. e.g.: J. Org. Chem., 28, 3217 (1963).
• See also: Singlet dioxygen: Active Oxygen in Chemistry, C. S. Foote, Ed., Blackie A. & P., Glasgow (1995), p. 105; Reactions of singlet oxygen with alkenes: Org. React., 20, 133 (1973); Chem. Rev., 71, 395 (1971); 79, 359 (1979); Tetrahedron, 37, 1825 (1981); Singlet Oxygen, H. H. Wasserman and R. W. Murray, Eds., Academic Press, N.Y. (1979).
• Can be solubilized in dichloromethane, etc. by 18-crown-6, or Aliquat. 336, extending its applicability to aprotic systems: Synthesis, 783 (1975).