Skip to the beginning of the images gallery

1，1，1，3，3，3-Hexafluoro-2-methylpropan-2-yl 4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]benzoate , CAS No.867257-26-9

COA

Cas Number: 867257-26-9
Molecular Weight: 460.3
PubChem CID: 54718618

In stock

Item Number

H733864

Grouped product items
SKU	Size	Availability	Price	Qty
H733864-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,574.90
H733864-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$7,722.90

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	4-hydroxycoumarins
Alternative Parents	Benzoic acid esters 1-benzopyrans Benzoyl derivatives Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	4-hydroxycoumarin - Benzoate ester - Benzopyran - 1-benzopyran - Benzoic acid or derivatives - Benzoyl - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organooxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
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

Names and Identifiers

IUPAC Name	(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
INCHI	InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
InChIKey	QFLNTQDOVCLQKW-UHFFFAOYSA-N
Smiles	CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
Isomeric SMILES	CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
Alternate CAS	867257-26-9
PubChem CID	54718618
MeSH Entry Terms	1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl 4-((4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)methyl)benzoate;ATI 5923;ATI-5923;ATI5923;tecarfarin
Molecular Weight	460.3

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	460.300 g/mol
XLogP3	5.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	460.075 Da
Monoisotopic Mass	460.075 Da
Topological Polar Surface Area	72.800 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	750.000
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

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration