Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether - 10mM in DMSO , CAS No.227947-06-0

CAS: 227947-06-0 Cat. No.: B422722 Molecular Weight: 394.89 EC Number: 634-997-4

GRADE & PURITY 10mM in DMSO

Synonyms

AC-29035 | E1380 | 1,2,3,4-Tetrahydroquinolin-4-ylamine | HY-100348 | AKOS030573303 | CCG-268596 | 3-(4-(2-(4-(3-Chloro-2-hydroxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol | A911113 | MFCD02683414 | DTXSID30400170 | A9PRH4DC8H | AS-77476 | EPI 00

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether is a standard for determining toxic BADGE and derivatives in canned food.

Specifications

Synonyms

AC-29035 | E1380 | 1, 2, 3, 4-Tetrahydroquinolin-4-ylamine | HY-100348 | AKOS030573303 | CCG-268596 | 3-(4-(2-(4-(3-Chloro-2-hydroxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1, 2-diol | A911113 | MFCD02683414 | DTXSID30400170 | A9PRH4DC8H | AS-77476 | EPI 00

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
• IUPAC Name: 3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
• InChIKey: HDTYUHNZRYZEEB-UHFFFAOYSA-N
• INCHI: 1S/C21H27ClO5/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/h3-10,17-18,23-25H,11-14H2,1-2H3
• Isomeric SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
• WGK Germany: 3
• Molecular Weight: 394.89
• Reaxy-Rn: 14524492
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14524492&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 Primary alcohols 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 - Primary alcohol - 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: organochlorine compound - diether

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 394.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 394.155 Da
• Monoisotopic Mass: 394.155 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 403.000
• 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