AG003KGZ

77172-72-6 | 4,5,6,7-Tetrabromo-3,3-bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

AG003KGZ

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CAS Number	77172-72-6
Catalog Number	AG003KGZ(AGN-PC-0UB6UX)
Chemical Name	4,5,6,7-Tetrabromo-3,3-bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
IUPAC Name	4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
InChI	InChI=1S/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H
InChI Key	ARVZQGSXIKSAAY-UHFFFAOYSA-N
MDL Number	MFCD00009744
Molecular Formula	C19H10Br4O5S
Molecular Weight	669.9607
SMILES	OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=C(Br)C(Br)=C(Br)C(Br)=C12)C1=CC=C(O)C=C1
Synonyms	77172-72-6, 4,5,6,7-Tetrabromo-3,3-bis(4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide, 4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3h-2,1-benzoxathiole-3,3-diyl)diphenol, SCHEMBL433039, ARVZQGSXIKSAAY-UHFFFAOYSA-, CTK5E3982, ARVZQGSXIKSAAY-UHFFFAOYSA-N, 2049AC, ANW-62151, MFCD00009744, AKOS015916724, ZINC150346526, FS-4998, TRA0042182, AK102413, 3,4,5,6-Tetrabromophenol sulfonephthalein, AX8233952, TC-150896, FT-0688787, ST24042567, 3,4,5,6-Tetrabromophenolsulfonephthalein, Dye content 95 %, 2,3,4,5-tetrabromo-6-[(4-hydroxyphenyl)-(4-oxo-1-cyclohexa-2,5-dienylidene)methy, 2-[Hydroxybis(4-hydroxyphenyl)methyl]-3,4,5,6-tetrabromobenzenesulfonic acid gamma-sultone, Phenol,4,4'-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis- (9CI), InChI=1/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H, Tetrabromosulfonephthalein, 3,4,5,6-Tetrabromophenolsulfonephthalein, AC1LBVE9, 3456-Tbsp, AC1Q25JL, C19H10Br4O5S, C19-H10-Br4-O5-S, Sid 10375290, AR-1F7419, CID564972, NSC 624919, I14-49507, 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1, 4,4'-(4,5,6,7-Tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bisphenol S,S-dioxide, Phenol, 4,4'-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide, 105496-31-9, 78047-90-2,

Complexity	678
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	669.69415g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	670g/mol
Monoisotopic Mass	665.69824g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	92.2Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number