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7-Hydroxy-3-(3-methylphenoxy)-2-(trifluoromethyl)chromen-4-one , CAS No.307544-90-7

COA

Cas Number: 307544-90-7
Molecular Weight: 336.26
PubChem CID: 5322291

In stock

Item Number

H668918

Grouped product items
SKU	Size	Availability	Price	Qty
H668918-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
H668918-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	7-hydroxy-3-(3-methylphenoxy)-2-(trifluoromethyl)chromen-4-one \| 7-hydroxy-3-(3-methylphenoxy)-2-(trifluoromethyl)-4H-chromen-4-one \| 7-hydroxy-3-(m-tolyloxy)-2-(trifluoromethyl)-4H-chromen-4-one \| C17H11F3O4 \| BDBM50318637 \| MFCD02333074 \| AKOS000272694

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzopyrans
    - Subclass 1-benzopyrans

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzopyrans
Subclass	1-benzopyrans
Intermediate Tree Nodes	Not available
Direct Parent	Chromones
Alternative Parents	Diarylethers Phenoxy compounds Phenol ethers Toluenes Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Chromone - Diaryl ether - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Toluene - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Ether - Oxacycle - Alkyl halide - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
External Descriptors	Not available
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

Associated Targets(Human)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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	7-hydroxy-3-(3-methylphenoxy)-2-(trifluoromethyl)chromen-4-one
INCHI	InChI=1S/C17H11F3O4/c1-9-3-2-4-11(7-9)23-15-14(22)12-6-5-10(21)8-13(12)24-16(15)17(18,19)20/h2-8,21H,1H3
InChIKey	FTGSJTAYEJIPJK-UHFFFAOYSA-N
Smiles	CC1=CC(=CC=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F
Isomeric SMILES	CC1=CC(=CC=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F
PubChem CID	5322291
Molecular Weight	336.26

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	336.260 g/mol
XLogP3	4.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	336.061 Da
Monoisotopic Mass	336.061 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	528.000
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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