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4，4，4-Trifluoro-1-(4-nitrophenyl)butane-1，3-dione - ≥98%, high purity , CAS No.35999-53-2

COA

Grade & Purity:

≥98%

Cas Number: 35999-53-2
Molecular Weight: 261.149
PubChem CID: 11065204

In stock

Item Number

T725494

Grouped product items
SKU	Size	Availability	Price
T725494-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$50.90
T725494-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$90.90
T725494-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$361.90
T725494-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,571.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Butyrophenones Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Beta-diketones Alpha-haloketones Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Hydrocarbon derivatives Organofluorides Alkyl fluorides Organonitrogen compounds Organic oxides Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl alkyl ketone - 1,3-diketone - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Alpha-haloketone - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic salt - Organonitrogen compound - Alkyl halide - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
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)

FASN Tchem Fatty acid synthase (3390 Activities)

Discover Target: FASN

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	4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
INCHI	InChI=1S/C10H6F3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2
InChIKey	CDSAMNVLRSHLPN-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]
Isomeric SMILES	C1=CC(=CC=C1C(=O)CC(=O)C(F)(F)F)[N+](=O)[O-]
PubChem CID	11065204
Molecular Weight	261.149

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	261.149 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	261.025 Da
Monoisotopic Mass	261.025 Da
Topological Polar Surface Area	80.000 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	353.000
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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