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Methyl 2,4-dichloroasterrate - ≥95% (LC/MS-UV), high purity , CAS No.398118-62-2
Basic Description
Synonyms
benzoic acid, 3,5-dichloro-2-hydroxy-6-[4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy]-4-methyl-, methyl ester | DTXSID601346316 | Methyl dichloroasterrate | Methyl 2,4-dichloroasterrate, >=95% (LC/MS-UV) | Geodinhydrat-methylester | InChI=1/C18H16Cl2O8/
Specifications & Purity
≥95%(LC/MS-UV)
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Description
Natural product derived from fungal source.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylethers
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylethers
Alternative Parents
o-Hydroxybenzoic acid esters m-Hydroxybenzoic acid esters Diarylethers M-methoxybenzoic acids and derivatives 3-halobenzoic acids and derivatives Salicylic acid and derivatives Methoxyphenols Anisoles Benzoyl derivatives Dichlorobenzenes Phenoxy compounds Meta cresols Methoxybenzenes P-chlorophenols O-chlorophenols Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Toluenes Aryl chlorides Dicarboxylic acids and derivatives Vinylogous acids Methyl esters Hydrocarbon derivatives Organic oxides Organochlorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Diphenylether - M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Diaryl ether - M-methoxybenzoic acid or derivatives - Benzoate ester - Methoxyphenol - Salicylic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - 1,3-dichlorobenzene - 4-halophenol - 2-halophenol - M-cresol - 2-chlorophenol - 4-chlorophenol - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Halobenzene - Toluene - Chlorobenzene - Phenol - Aryl halide - Aryl chloride - Dicarboxylic acid or derivatives - Methyl ester - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
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.
Associated Targets(Human)
Associated Targets(non-human)
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
methyl 3,5-dichloro-2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
INCHI
InChI=1S/C18H16Cl2O8/c1-7-12(19)14(22)11(18(24)27-4)16(13(7)20)28-15-9(17(23)26-3)5-8(21)6-10(15)25-2/h5-6,21-22H,1-4H3
InChIKey
UWTOESDPWKUNBD-UHFFFAOYSA-N
Smiles
CC1=C(C(=C(C(=C1Cl)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)OC)O)Cl
Isomeric SMILES
CC1=C(C(=C(C(=C1Cl)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)OC)O)Cl
Molecular Weight
431.22
Reaxy-Rn
2681712
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2681712&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
DMSO: 1mg/mL
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
431.200 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
7
Exact Mass
430.022 Da
Monoisotopic Mass
430.022 Da
Topological Polar Surface Area
112.000 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
562.000
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
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