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632-69-9 molecular structure
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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 ID: 295434
Molecular Formular: C20H2Cl4I4Na2O5
Molecular Mass: 1017.6363
Monoisotopic Mass: 1015.46306445
SMILES and InChIs

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

Cite this record

CBID:295434 http://www.chembase.cn/molecule-295434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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 Traditional name
disodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate)
Synonyms
Acid Red 94
C.I. 45440
Rose Bengal
孟加拉玫瑰红
CAS Number
632-69-9
EC Number
211-183-3
MDL Number
MFCD00151169
Beilstein Number
3645857
Merck Index
148262
PubChem SID
180680965
PubChem CID
69438

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
A17053 external link Add to cart Please log in.
Data Source Data ID
PubChem 69438 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4986353  H Acceptors
H Donor LogD (pH = 5.5) 9.970146 
LogD (pH = 7.4) 8.645218  Log P 10.0123 
Molar Refractivity 184.9899 cm3 Polarizability 63.55118 Å3
Polar Surface Area 81.65 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
LM5920000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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