7-Hydroxy-4-(trifluoromethyl)coumarin - ≥98%(HPLC) , CAS No.575-03-1

CAS: 575-03-1 Cat. No.: H156923 Molecular Weight: 230.14 EC Number: 624-706-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS001044552 | H1422 | NSC-138174 | T72647 | MFCD00037578 | 4-trifluoromethyl-7-hydroxycoumarin | 7,4-Hfc | BB 0301290 | A8197 | J-100243 | SCHEMBL307508 | BBL010638 | 7-Hydroxy-4-trifluoromethylcoumarin | 7-Hydroxy-4-(trifluoromethyl)coumarin, 98% | 7-h

Storage

Room temperature

Shipped In

Normal

Overview

7-Hydroxy-4-(trifluoromethyl)coumarin is a class of 7-hydroxycoumarin that is majorly used as laser dyes. It has a characterized emission spectra and may be used in excited state proton transfer (ESPT).

Specifications

Synonyms

AKOS001044552 | H1422 | NSC-138174 | T72647 | MFCD00037578 | 4-trifluoromethyl-7-hydroxycoumarin | 7, 4-Hfc | BB 0301290 | A8197 | J-100243 | SCHEMBL307508 | BBL010638 | 7-Hydroxy-4-trifluoromethylcoumarin | 7-Hydroxy-4-(trifluoromethyl)coumarin, 98% | 7-h

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1O)OC(=O)C=C2C(F)(F)F
• IUPAC Name: 7-hydroxy-4-(trifluoromethyl)chromen-2-one
• InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
• INCHI: 1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
• Isomeric SMILES: C1=CC2=C(C=C1O)OC(=O)C=C2C(F)(F)F
• Molecular Weight: 230.14
• Reaxy-Rn: 210932
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=210932&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• 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

Associated Targets(Human)

HSD17B3 Tchem Testosterone 17-beta-dehydrogenase 3 (1 Activities)

Discover Target: HSD17B3

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

HSD17B3 Tchem Estradiol 17-beta-dehydrogenase 3 (821 Activities)

Discover Target: HSD17B3

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

SK-MEL-28 (48833 Activities)

Explore this target

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

SK-MEL3 (228 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in Methanol
• Melt Point(°C): 178-180°C
• Molecular Weight: 230.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 230.019 Da
• Monoisotopic Mass: 230.019 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 335.000
• 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

References

1. Yiting Xu, Xiaobo Yu, Meiling Chen, Yi Sun, Wei Zhang, Yajin Fang, Lanyun Fang, Haining Na, Fei Liu, Jin Zhu.  (2023)  Dual responsive cellulose-based fluorescent material fabricated in a CO2 switchable solvent for multifunctional applications.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.147272]

2. Xinlin Chen, Ying Wu, Yucheng Gu, Jianguang Luo, Lingyi Kong.  (2022)  Efficient discovery of potent α-glucosidase inhibitors from Paeoniae lactiflora using enzyme–MOF nanocomposites and competitive indicators.  Food & Function,  14  (1): (171-180).  [PMID:36477546] [10.1039/D2FO02783F]