AG00ILHM

34722-90-2 | Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, monosodium salt

AG00ILHM

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CAS Number	34722-90-2
Catalog Number	AG00ILHM(AGN-PC-0RA3J7)
Chemical Name	Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, monosodium salt
EC Number	252-169-7
IUPAC Name	sodium;2-[(Z)-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
InChI	InChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1/b23-21+;
InChI Key	NMKFVGALBGZKGW-FKWCIMQXSA-M
MDL Number	MFCD30342486
Molecular Formula	C27H27Br2NaO5S
Molecular Weight	646.3631
SMILES	O=S1(OC(C2=CC(C(C)C)=C([O-])C(Br)=C2C)(C3=CC(C(C)C)=C(O)C(Br)=C3C)C4=CC=CC=C41)=O.[Na+]
Synonyms	Bromothymol Blue sodium salt, 34722-90-2, MFCD00077263, Bromthymol blue,sodium salt, 3',3''-dibromothymolsulfonephthalein sodium salt, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, monosodium salt, AC1NPFIO, AC1O3NPZ, Bromthymolblau Natriumsalz, C27H27Br2O5S.Na, SCHEMBL222219, DTXSID8067866, 6747AF, GT8636, SBB006520, SBB057273, AKOS024282606, AKOS024364981, ACM34722902, ST057215, ST50997591, A-8697, C-53478, potassium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate, sodium 2-[(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate, sodium 2-[(E)-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate, Sodium bromothymol blue, UNII-CFN0FBC3YH, Bromothymol Blue, sodium salt, C27H28Br2O5S.Na, C27-H28-Br2-O5-S.Na, EINECS 252-169-7, CID5157491, CID5486495, Bromothymol Blue Sodium Salt ACS 10gm, B-8988, Bromothymol blue sodium salt (<lt/> 0.1%) in aqueous solution, Bromothymol Blue sodium salt, indicator, ACS reagent - 25G 25g, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-, monosodium salt, Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl)-, sodium salt (1:1), Phenol, 4,4'-(3H-2,1-benzoxathiol- 3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl) -, S,S-dioxide, monosodium salt, Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide, monosodium salt, Sodium alpha-(3-bromo-5-isopropyl-4-oxo-2-methyl-2,5-cyclohexadienylidene)-2-(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)toluenesulphonate,

Complexity	1040
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	645.982g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	646.366g/mol
Monoisotopic Mass	643.984g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	103A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number