AG001YRK

1733-12-6 | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-

AG001YRK

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CAS Number	1733-12-6
Catalog Number	AG001YRK(AGN-PC-0JLAX4)
Chemical Name	Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-
EC Number	217-064-2
IUPAC Name	4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenol
InChI	InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
InChI Key	OBRMNDMBJQTZHV-UHFFFAOYSA-N
MDL Number	MFCD00005878
Molecular Formula	C21H18O5S
Molecular Weight	382.4296
NSC Number	7224
SMILES	OC1=C(C=C(C=C1)C1(C2=C(S(O1)(=O)=O)C=CC=C2)C2=CC(=C(C=C2)O)C)C
UNII	839K2R4B8K
Synonyms	Cresol red, Cresol red, monosodium salt, o-cresolsulfonphthalein, Cresol red, 1733-12-6, o-Cresol Red, o-Cresolsulfonphthalein, Cresolsulfophthalein, o-Cresolsulfonephthalein, 3,3-bis(4-hydroxy-3-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide, 3',3''-Dimethylphenolsulfonephthalein, NSC 7224, UNII-839K2R4B8K, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, MFCD00005878, NSC7224, OBRMNDMBJQTZHV-UHFFFAOYSA-N, 839K2R4B8K, Cresol Red, pure, Indicator grade, 3,3-Bis(4-hydroxy-3-methylphenyl)benzo[c]1,2-oxathiolene-1,1-dione, 4-[3-(4-hydroxy-3-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-methyl-phenol, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-methyl-, EINECS 217-064-2, Cresol red indicator, AC1Q6Z1N, Cresol red, indicator grade, SCHEMBL63456, Cresol red, JIS special grade, AC1L2J48, DTXSID8061929, CHEBI:86218, KS-00000ZIY, NSC-7224, ZINC3860916, GT0793, LABOTEST-BB LT00454614, o-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide, SBB057917, STL280474, AKOS000813825, Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, S,S-dioxide, ACM1733126, MCULE-5923495403, Cresol Red solution, acid-base indicator, AC-18340, AJ-46081, AK-60910, AN-20707, CC-25997, U575, FT-0624092, FT-0624093, FT-0640840, ST24041102, ST50308017, A-8787, Cresol red, indicator grade, Dye content 95 %, C-30438, 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1, I14-18433, F0919-7560, o-Cresol,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide, 3,3-bis(4-hydroxy-3-methylphenyl)benzo[c]1,2-oxathiolane-1,1-dione, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-methylphenol), 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol) S,S-dioxide, o-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide (8CI), Phenol,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, S,S-dioxide, 3,3-bis(4-hydroxy-5-methylphenyl)-2,1lambda(6)-benzoxathiole-1,1(3H)-dione, Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-methyl-, S,S-dioxide (9CI), .alpha.-Hydroxy-.alpha.,.alpha.-bis(4-hydroxy-m-tolyl)-o-toluenesulfonic acid .gamma.-sultone, 602-48-2, InChI=1/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H, 2-Cresolsulfonephthalein, C21H18O5S, Cresol Red Indicator AR 5gm, CID73013, c0406, C21-H18-O5-S, ZINC03860916, Cresol Red, 98%, indicator - 100G 100g, alpha-Hydroxy-alpha,alpha-bis(4-hydroxy-m-tolyl)-o-toluenesulfonic acid gamma-sultone, 62625-29-0,

Complexity	615
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	382.087g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	382.43g/mol
Monoisotopic Mass	382.087g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	92.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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