Bisphenol A Bis(diphenyl phosphate) - 80-100% , CAS No.5945-33-5

CAS: 5945-33-5 Cat. No.: B304092 Molecular Weight: 692.63 EC Number: 425-220-8

GRADE & PURITY 80-100%

Synonyms

SCHEMBL218852 | Bisphenol A tetraphenyl diphosphate | MFCD09753077 | DTXSID8052720 | Phosphoric acid, P,P'-((1-methylethylidene)di-4,1-phenylene) P,P,P',P'-tetraphenyl ester | A917851 | bisphenol-a bis(diphenyl phosphate) | 2,2-Bis[4-[bis(phenoxy)phosphor

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL218852 | Bisphenol A tetraphenyl diphosphate | MFCD09753077 | DTXSID8052720 | Phosphoric acid, P, P'-((1-methylethylidene)di-4, 1-phenylene) P, P, P', P'-tetraphenyl ester | A917851 | bisphenol-a bis(diphenyl phosphate) | 2, 2-Bis[4-[bis(phenoxy)phosphor

Specifications & Purity

80-100%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6
• IUPAC Name: [4-[2-(4-diphenoxyphosphoryloxyphenyl)propan-2-yl]phenyl] diphenyl phosphate
• InChIKey: BQPNUOYXSVUVMY-UHFFFAOYSA-N
• INCHI: 1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3
• Isomeric SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6
• Molecular Weight: 692.63
• Reaxy-Rn: 11022332
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11022332&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: Aryl phosphotriesters Phenylpropanes Phenoxy compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aryl phosphotriester - Aryl phosphate - Phenylpropane - Phenoxy compound - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

• Molecular Weight: 692.600 g/mol
• XLogP3: 10.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 692.173 Da
• Monoisotopic Mass: 692.173 Da
• Topological Polar Surface Area: 89.500 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 931.000
• 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

1. Peng Zhang, Yaqing Cui, Ren Shi, Jing Wang, Linke Ge, Qinglin Mu.  (2024)  Occurrence and ecological risks of organophosphate esters in the sediments of Hangzhou Bay and the East China Sea.  MARINE POLLUTION BULLETIN,      [PMID:39615336] [10.1016/j.marpolbul.2024.117332]