Bromocresol green (data page)

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The complete data for Bromocresol green

Image:Hight_setter_449px.gifname		 General information

Chemical formula: C21H14Br4O5S 
Molecular mass: 698.015 g·mol-1
Systematic name:
2,6-dibromo-4-[7-(3,5-dibromo-4-hydroxy-2-methyl-phenyl)-9,9-dioxo-8-oxa-9λ6- thiabicyclo[4.3.0]nona-1,3,5-trien-7-yl]-3-methyl-phenol
Abbreviations: BCG
Synonyms:
5-19-03-00460 (Beilstein Handbook Reference)
AIDS-030025
BRN 0372527
Bromocresol blue
NSC 7817
Tetrabromo-m-cresolphthalein sulfone
Tetrabromo-m-cresolsulfonphthalein
Database data
SMILES: CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br
InChI=1/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
 ATC: N/A  CAS: 76-60-8  DrugBank: N/A  EINECS: 200-972-8  PubChem: 6451 [1]
Physical properties
Structure
 Crystal data
 Spectral data
UV-Vis
 IR
 NMR
 MS
Phase behavior
 Solid properties
Tm: 218.0 °C
 Liquid properties
 Gas properties
Hazard properties
MSDS N/A Main hazards:
- N/A
 NFPA 704

 Flash point
- N/A
 R/S statement
R: N/A
S: N/A
 RTECS number:
N/A
Chemical properties
XLogP: 7.298 pI: ? pKa: ? Tautomers: ? Hydrogen Bond: donor - ?;   acceptor - ?;
Pharmacological properties
Except where noted otherwise, data are given for materials in their standard state (at 25 °C, 100 kPa)


[edit] References

  1. a  PubChem 6451
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