Tetrabromophenol blue sodium salt - Dye content 95% , CAS No.108321-10-4

CAS: 108321-10-4 Cat. No.: T332776 Molecular Weight: 1007.53 EC Number: 600-863-9 PubChem CID: 4118680

GRADE & PURITY Dye content 95%

Synonyms

4-benzyloxy phenol (Monobenzone) | 3,3',3'',4,5,5',5'',6-Octabromophenolsulfonphthalein sodium salt | SCHEMBL144418 | AC-29270 | AKOS015964138 | AC-29269 | sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxy-phenyl)-(3,5-dibromo-4-oxo-cyclohexa-2,5-dien-1

Storage

Room temperature

Shipped In

Normal

Overview

Tetrabromophenol Blue sodium salt is a compound that is used as dye on biological research.

Specifications

Synonyms

4-benzyloxy phenol (Monobenzone) | 3, 3', 3'', 4, 5, 5', 5'', 6-Octabromophenolsulfonphthalein sodium salt | SCHEMBL144418 | AC-29270 | AKOS015964138 | AC-29269 | sodium 2, 3, 4, 5-tetrabromo-6-[(3, 5-dibromo-4-hydroxy-phenyl)-(3, 5-dibromo-4-oxo-cyclohexa-2, 5-dien-1

Specifications & Purity

Dye content 95%

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504762854
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762854
• Canonical Smiles: C1=C(C=C(C(=C1Br)O)Br)C(=C2C=C(C(=O)C(=C2)Br)Br)C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• InChIKey: GFMOPDHPAXHAQX-UHFFFAOYSA-M
• INCHI: 1S/C19H6Br8O5S.Na/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32;/h1-4,28H,(H,30,31,32);/q;+1/p-1
• Isomeric SMILES: C1=C(C=C(C(=C1Br)O)Br)C(=C2C=C(C(=O)C(=C2)Br)Br)C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• PubChem CID: 4118680
• Molecular Weight: 1007.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzenesulfonic acids and derivatives Arylsulfonic acids and derivatives Benzenesulfonyl compounds P-quinomethanes O-bromophenols Bromobenzenes Aryl bromides Sulfonyls Organosulfonic acids Alpha-haloketones Vinyl bromides Organic metal halides Bromoalkenes Organobromides Hydrocarbon derivatives Organic oxides Organic sodium salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 2-halophenol - 2-bromophenol - P-quinomethane - Quinomethane - Bromobenzene - Halobenzene - Phenol - Aryl bromide - Aryl halide - Organosulfonic acid - Alpha-haloketone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ketone - Cyclic ketone - Vinyl bromide - Vinyl halide - Organic metal halide - Organic alkali metal salt - Bromoalkene - Haloalkene - Organic oxygen compound - Organic salt - Organohalogen compound - Organobromide - Organooxygen compound - Organic sodium salt - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Solubility: Soluble in water.
• Refractive Index: n20D~1.78 (Predicted)
• Molecular Weight: 1007.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 1007.31 Da
• Monoisotopic Mass: 999.322 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 977.000
• 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: 2

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