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5-bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione - 97%, high purity , CAS No.830346-48-0

COA

Grade & Purity:

≥97%

Cas Number: 830346-48-0
Molecular Weight: 381.12
PubChem CID: 11682386

In stock

Item Number

B177539

Grouped product items
SKU	Size	Availability	Price	Qty
B177539-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$10.90
B177539-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$46.90

Basic Description

Synonyms	830346-48-0 \| 5-bromo-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione \| 5-Bromo-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione \| 5-bromo-1-(2-fluoro-6-trifluoromethyl-benzyl)-6-methyl-1H
Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Trifluoromethylbenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Trifluoromethylbenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Trifluoromethylbenzenes
Alternative Parents	Pyrimidones Fluorobenzenes Halopyrimidines Aryl bromides Aryl fluorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organobromides Organofluorides Organonitrogen compounds Organooxygen compounds Organic oxides Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Trifluoromethylbenzene - Fluorobenzene - Halobenzene - Halopyrimidine - Pyrimidone - Aryl bromide - Aryl fluoride - Aryl halide - Pyrimidine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Urea - Lactam - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organobromide - Organofluoride - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
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	5-bromo-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
INCHI	InChI=1S/C13H9BrF4N2O2/c1-6-10(14)11(21)19-12(22)20(6)5-7-8(13(16,17)18)3-2-4-9(7)15/h2-4H,5H2,1H3,(H,19,21,22)
InChIKey	RDQPTRWUBKZZFJ-UHFFFAOYSA-N
Smiles	CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)Br
Isomeric SMILES	CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)Br
Molecular Weight	381.12
Reaxy-Rn	14346232
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14346232&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	381.120 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	379.978 Da
Monoisotopic Mass	379.978 Da
Topological Polar Surface Area	49.400 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	521.000
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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