Bisphenol B - ≥98%(HPLC) , CAS No.77-40-7

CAS: 77-40-7 Cat. No.: B135300 Molecular Weight: 242.32 EC Number: 201-025-1

GRADE & PURITY ≥98%(HPLC)

Synonyms

Butane, 2,2-bis(4-hydroxyphenyl)- | Bisphenol B | H3W | NCGC00254184-01 | Tox21_300198 | D83792 | 4,2-butane | Butane,2-bis(p-hydroxyphenyl)- | SCHEMBL68287 | Tox21_202222 | AI3-17395 | BIDD:ER0203 | Bisphenol B 100 microg/mL in Methanol | 4,4'-sec-Butyli

Storage

Room temperature

Shipped In

Normal

Overview

Bisphenol B is a congener of bisphenol A, used primarily for the manufacturing of phenolic resins and is also a potent food contaminant.

Bisphenol B may be used as a reference standard for the determination of bisphenol B in liquid food matrices and powdered infant formulae and human urine samplesby using dispersive liquid-liquid microextraction (DLLME) with in situ derivatization coupled with heart-cutting gas chromatography-mass spectrometry (GC-MS).

Specifications

Synonyms

Butane, 2, 2-bis(4-hydroxyphenyl)- | Bisphenol B | H3W | NCGC00254184-01 | Tox21_300198 | D83792 | 4, 2-butane | Butane, 2-bis(p-hydroxyphenyl)- | SCHEMBL68287 | Tox21_202222 | AI3-17395 | BIDD:ER0203 | Bisphenol B 100 microg/mL in Methanol | 4, 4'-sec-Butyli

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488183746
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183746
• Canonical Smiles: CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• IUPAC Name: 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
• InChIKey: HTVITOHKHWFJKO-UHFFFAOYSA-N
• INCHI: 1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
• Isomeric SMILES: CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• RTECS: SM1210200
• Molecular Weight: 242.32
• Reaxy-Rn: 1913172
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1913172&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: Bisphenols
• Alternative Parents: Phenylpropanes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphenol - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
• External Descriptors: bisphenol

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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Melt Point(°C): 125-128°C
• Molecular Weight: 242.310 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 242.131 Da
• Monoisotopic Mass: 242.131 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 226.000
• 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

References

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