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Tetranitrophenolsulfonphthalein - >80.0%(HPLC), high purity , CAS No.57564-54-2

COA

Grade & Purity:

≥80%(HPLC)

Cas Number: 57564-54-2
Molecular Weight: 534.36
PubChem CID: 6453505

In stock

Item Number

T162655

Grouped product items
SKU	Size	Availability	Price	Qty
T162655-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$242.90

Basic Description

Synonyms	Tetranitrophenolsulfonphthalein \| 57564-54-2 \| Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dinitro-, S,S-dioxide \| 4-[3-(4-hydroxy-3,5-dinitrophenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,6-dinitrophenol \| 2.3-Diamino-5-bromopyridine \| SCHEMBL11450412 \| D
Specifications & Purity	≥80%(HPLC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenols
    - Subclass Nitrophenols

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Nitrophenols
Intermediate Tree Nodes	Not available
Direct Parent	Dinitrophenols
Alternative Parents	Benzofuranones Phthalides Benzoxathioles Nitrobenzenes Nitroaromatic compounds Organosulfonic acid esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organonitrogen compounds Organic salts Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds Organic cations
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Dinitrophenol - Benzofuranone - Phthalide - Benzoxathiole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Oxacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as dinitrophenols. These are organic aromatic compounds containing a benzene that carries a single phenol group and exactly two nitro groups.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	4-[3-(4-hydroxy-3,5-dinitrophenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-dinitrophenol
INCHI	InChI=1S/C19H10N4O13S/c24-17-12(20(26)27)5-9(6-13(17)21(28)29)19(11-3-1-2-4-16(11)37(34,35)36-19)10-7-14(22(30)31)18(25)15(8-10)23(32)33/h1-8,24-25H
InChIKey	WFYIJZCRINGEDV-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)[N+](=O)[O-])O)[N+](=O)[O-])C4=CC(=C(C(=C4)[N+](=O)[O-])O)[N+](=O)[O-]
Isomeric SMILES	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)[N+](=O)[O-])O)[N+](=O)[O-])C4=CC(=C(C(=C4)[N+](=O)[O-])O)[N+](=O)[O-]
PubChem CID	6453505
Molecular Weight	534.36

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	534.400 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	2
Exact Mass	533.997 Da
Monoisotopic Mass	533.997 Da
Topological Polar Surface Area	275.000 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	956.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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