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Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether - 10mM in DMSO, high purity , CAS No.227947-06-0
a standard for determining toxic BADGE and derivatives in canned food
Basic Description
Synonyms
EPI-001 | 227947-06-0 | Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether | EPI 001 | EPI001 | 3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol | 3-[4-[1-[4-(3-Chloro-2-hydroxypropoxy)phenyl]-1-methylethyl]phenoxy]-1,
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether is a standard for determining toxic BADGE and derivatives in canned food.
Taxonomic Classification
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
INCHI
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
InChIKey
HDTYUHNZRYZEEB-UHFFFAOYSA-N
Smiles
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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