Bromothymol blue sodium salt - Reagent grade , CAS No.34722-90-2

CAS: 34722-90-2 Cat. No.: B111791 Molecular Weight: 646.36 Beilstein Registry Number: 6887926 EC Number: 252-169-7

GRADE & PURITY Reagent Grade

Synonyms

BTB | 3',3''-dibromothymolsulfonephthalein sodium salt | AMY22380 | Bromthymolblau Natriumsalz | D92219 | Q27275439 | AKOS024364981 | SCHEMBL222219 | Bromothymol Blue sodium salt

Storage

Room temperature

Shipped In

Normal

Overview

Bromothymol blue is a pH indicator for weak acids and bases. In neutral solution, it appears bluish-green. At pH above 7.6 it appears blue, and at pH below 6.0 it appears yellow.
Suitable for use: In preparations of pH indicator solutions In phospholipid staining on tissues and cells prepared on microscopy slides

Specifications

Synonyms

BTB | 3', 3''-dibromothymolsulfonephthalein sodium salt | AMY22380 | Bromthymolblau Natriumsalz | D92219 | Q27275439 | AKOS024364981 | SCHEMBL222219 | Bromothymol Blue sodium salt

Specifications & Purity

Reagent grade

Storage

Room temperature

Shipped In

Normal

Grade

Reagent Grade

Names and Identifiers

• Pubchem Sid: 488200162
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200162
• Canonical Smiles: CC1=C(C=C(C(=C1Br)O)C(C)C)C(=C2C=C(C(=O)C(=C2C)Br)C(C)C)C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
• 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
• InChIKey: NMKFVGALBGZKGW-FKWCIMQXSA-M
• 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+
• Isomeric SMILES: CC1=C(C=C(C(=C1Br)O)C(C)C)/C(=C/2\C=C(C(=O)C(=C2C)Br)C(C)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• Molecular Weight: 646.36
• Beilstein: 6887926
• Reaxy-Rn: 21404171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21404171&ln=

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: Aromatic monoterpenoids Benzenesulfonic acids and derivatives Monocyclic monoterpenoids 1-sulfo,2-unsubstituted aromatic compounds Phenylpropanes Benzenesulfonyl compounds Cumenes P-quinomethanes Meta cresols O-bromophenols Toluenes Bromobenzenes Aryl bromides Alpha-haloketones Sulfonyls Organosulfonic acids Bromoalkenes Vinyl bromides Organic metal halides Organic oxides Organic sodium salts Organobromides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Benzenesulfonate - Arylsulfonic acid or derivatives - Cumene - Benzenesulfonyl group - Phenylpropane - 1-sulfo,2-unsubstituted aromatic compound - 2-halophenol - M-cresol - 2-bromophenol - P-quinomethane - Quinomethane - Halobenzene - Toluene - Bromobenzene - Phenol - Aryl bromide - Aryl halide - Alpha-haloketone - Organosulfonic acid - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Ketone - Cyclic ketone - Bromoalkene - Haloalkene - Vinyl halide - Organic metal halide - Vinyl bromide - Organic alkali metal salt - Organosulfur compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - 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
• Molecular Weight: 646.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 645.982 Da
• Monoisotopic Mass: 643.984 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Chen Xiao, Zhang Zheng, Liu Xiaoxia, Cui Bo, Miao Wentao, Cheng Weiwei, Zhao Fengyun.  (2019)  Characteristics Analysis Reveals the Progress of Volvariella volvacea Mycelium Subculture Degeneration.  Frontiers in Microbiology,      [PMID:31551980] [10.3389/fmicb.2019.02045]

2. Qian Liu, Chaoping Xu, Heng Liang.  (2017)  Laser carved micro-crack channels in paper-based dilution devices.  TALANTA,      [PMID:28841992] [10.1016/j.talanta.2017.07.009]