Bisphenol A bis(3-chloro-2-hydroxypropyl) ether - ≥97% , CAS No.4809-35-2

CAS: 4809-35-2 Cat. No.: B340157 Molecular Weight: 413.33 EC Number: 621-021-7

GRADE & PURITY ≥97%

Synonyms

BADGE-2HCl | BADGE.2HCl | Bisphenol A bis(3-chloro-2-hydroxypropyl) ether, analytical standard | 2-Propanol, 1,1'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[3-chloro-; 2-Propanol, 1,1'-[isopropylidenebis(p-phenyleneoxy)]bis[3-chloro- (7CI,8CI); 2,2-Bi

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Bisphenol A bis(3-chloro-2-hydroxypropyl) ether is a standard for determining toxic monomers released from polymers of the inner coating of cans.

Application：

The epoxy resin bisphenol A diglycidyl ether (BADGE), its hydrolysis products and a chlorohydrin of BADGE (BADGE·2HCl), have been examined for their genotoxicity in the micronucleus test and mutagenicity in the Ames Salmonella assay.

Specifications

Synonyms

BADGE-2HCl | BADGE.2HCl | Bisphenol A bis(3-chloro-2-hydroxypropyl) ether, analytical standard | 2-Propanol, 1, 1'-[(1-methylethylidene)bis(4, 1-phenyleneoxy)]bis[3-chloro-; 2-Propanol, 1, 1'-[isopropylidenebis(p-phenyleneoxy)]bis[3-chloro- (7CI, 8CI); 2, 2-Bi

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC=C(C=C1)OCC(CCl)O)C2=CC=C(C=C2)OCC(CCl)O
• IUPAC Name: 1-chloro-3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• InChIKey: PTCFDJRJOGPUFE-UHFFFAOYSA-N
• INCHI: 1S/C21H26Cl2O4/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,24-25H,11-14H2,1-2H3
• Isomeric SMILES: CC(C)(C1=CC=C(C=C1)OCC(CCl)O)C2=CC=C(C=C2)OCC(CCl)O
• WGK Germany: 3
• Molecular Weight: 413.33
• Reaxy-Rn: 2302053
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2302053&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: Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols Chlorohydrins Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorohydrin - Secondary alcohol - Halohydrin - Ether - Alcohol - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Alkyl halide - Alkyl chloride - Organic oxygen 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 413.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 412.121 Da
• Monoisotopic Mass: 412.121 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1