AG00IKHD

76-61-9 | Phenol, 4,​4'-​(1,​1-​dioxido-​3H-​2,​1-​benzoxathiol-​3-​ylidene)​bis[5-​methyl-​2-​(1-​methylethyl)​-

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CAS Number	76-61-9
Catalog Number	AG00IKHD(AGN-PC-0UA4FG)
Chemical Name	Phenol, 4,​4'-​(1,​1-​dioxido-​3H-​2,​1-​benzoxathiol-​3-​ylidene)​bis[5-​methyl-​2-​(1-​methylethyl)​-
EC Number	200-973-3
IUPAC Name	4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
InChI	InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
InChI Key	PRZSXZWFJHEZBJ-UHFFFAOYSA-N
MDL Number	MFCD00005869
Molecular Formula	C27H30O5S
Molecular Weight	466.5891
NSC Number	11238
SMILES	Cc1c(C2(c3c(S(=O)(=O)O2)cccc3)c2cc(C(C)C)c(cc2C)O)cc(c(c1)O)C(C)C
UNII	8YB4804L4M
Synonyms	thymol blue, thymol blue, monosodium salt, thymolsulfonphthalein, Thymol blue, 76-61-9, Thymolsulfonephthalein, Thymolsulfophthalein, Thymosulfonphthalein, Thymolsulphonphthalein, Thymolsulfonphthalein, Thymolsulfonephalein, MFCD00005869, UNII-8YB4804L4M, 3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide, EINECS 200-973-3, NSC 11238, Thymol Blue, ACS reagent, BRN 0368036, 8YB4804L4M, NSC11238, Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide, Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide, Thymol Blue, pure, indicator, J-610074, THYMOL BLUE, ACS, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, 4-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methyl-phenol, Thymol blue solution, pH 1.2-2.8, pH 8.0-9.6, Thymolblau, AC1Q1OGC, AC1Q6Z1L, SCHEMBL41734, 5-19-03-00462 (Beilstein Handbook Reference), AC1L23I7, DTXSID5058800, Thymol Blue, JIS special grade, PRZSXZWFJHEZBJ-UHFFFAOYSA-N, ZINC3860919, GT9755, NSC-11238, SBB057898, STL264286, AKOS001499169, MCULE-7981052558, AJ-46083, AK117654, AN-23901, LS-153802, FT-0631324, ST24041103, ST50308018, KS-00001194, A-8808, 625S212, I14-94536, I14-113436, Thymol,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide, 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1, Thymol, 6,6'-(3H-2, 1-benzoxathiol-3-ylidene)di-, S,S-dioxide, a-hydroxy-a,a-bis(5-hydroxycarvacryl)-o-toluenesulfonic acid g-sultone, 3,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione, 3,3-bis[4-hydroxy-2-methyl-5-(methylethyl)phenyl]benzo[c]1,2-oxathiolane-1,1-d ione, 3,3-bis[4-hydroxy-2-methyl-5-(methylethyl)phenyl]benzo[c]1,2-oxathiolene-1,1-d ione, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[5-methyl-2-(propan-2-yl)phenol], Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide, Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxobenzo[c]oxathiol-3-yl]-5-methyl-2-propan-2-ylphenol, Phenol, 4,4'-(3H-2, {1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-,} S, S-dioxide, ThymolBlue, Sodium thymol blue, thymol blue, monosodium salt, Thymol Blue Indicator AR 5gm, Thymol Blue - 100G 100g, C27H30O5S, CID65565, C27-H30-O5-S, ZINC03860919, Thymol Blue TS acc. to USP 125ml, Thymol Blue Indicator Solution 125ml, Methyl Thymol Blue AR pH Indicator 5gm, T0007, T0235, Thymol blue (<lt/> 0.1%) in aqueous solution, C013713, Thymol Blue, indicator, ACS reagent - 25G 25g, Thymol blue; (6,6(3H-2,1-benzoxathiol-3-ylidene)dithymol,S,S-dioxide), |A-hydroxy-|A,|A-bis(5-hydroxycarvacryl)- o-toluenesulfonic acid |A-sultone, 62625-21-2, Phenol, 4,4'-(3H-2,1-benzoxathiol- 3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide,

Complexity	751
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	466.181g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	466.592g/mol
Monoisotopic Mass	466.181g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	92.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number