Bromocresol purple sodium salt - AR , CAS No.62625-30-3

CAS: 62625-30-3 Cat. No.: B111027 Molecular Weight: 562.2 EC Number: 263-655-3

GRADE & PURITY AR

Synonyms

BCP | AKOS030255671 | Bromocresol Purple sodium salt, 0.04% w/v aq. soln. | AC-18342 | bromocresol-purple sodium-salt | EINECS 305-043-1 | Sodium 2-((3-bromo-4-hydroxy-5-methylphenyl)(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl)benzenesulpho

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BCP | AKOS030255671 | Bromocresol Purple sodium salt, 0.04% w/v aq. soln. | AC-18342 | bromocresol-purple sodium-salt | EINECS 305-043-1 | Sodium 2-((3-bromo-4-hydroxy-5-methylphenyl)(3-bromo-5-methyl-4-oxocyclohexa-2, 5-dien-1-ylidene)methyl)benzenesulpho

Specifications & Purity

AR

Biochemical and Physiological Mechanisms

pH indicator. Visual transition interval from pH 5.2 (yellow) to pH 6.8 (purple).

Storage

Room temperature

Shipped In

Normal

Grade

AR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Pubchem Sid: 488200408
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200408
• Canonical Smiles: CC1=CC(=CC(=C1O)Br)C(=C2C=C(C(=O)C(=C2)Br)C)C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;2-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)-(3-bromo-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• InChIKey: KVSJYIXUWNOWBD-UGAWPWHASA-M
• INCHI: 1S/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)20(11)24)19(14-8-12(2)21(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28;/h3-10,24H,1-2H3,(H,26,27,28);/q;+1/p-1/b19-14+
• Isomeric SMILES: CC1=CC(=CC(=C1O)Br)/C(=C\2/C=C(C(=O)C(=C2)Br)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• Molecular Weight: 562.2
• Reaxy-Rn: 21404170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21404170&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 Benzenesulfonyl compounds P-quinomethanes Ortho 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 - Benzenesulfonate - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Arylsulfonic acid or derivatives - P-quinomethane - 2-halophenol - 2-bromophenol - O-cresol - Quinomethane - Bromobenzene - Halobenzene - Phenol - Toluene - Aryl halide - Aryl bromide - Alpha-haloketone - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Cyclic ketone - Ketone - Vinyl halide - Organic metal halide - Vinyl bromide - Organic alkali metal salt - Bromoalkene - Haloalkene - Organic oxide - Organosulfur compound - Organic salt - Organohalogen compound - Organic sodium salt - Organobromide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen 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
• Melt Point(°C): 255°C
• Molecular Weight: 562.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 561.888 Da
• Monoisotopic Mass: 559.89 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 874.000
• 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

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