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4-Hydroxy-6-(trifluoromethyl)pyrimidine - 98%, high purity , CAS No.1546-78-7

COA

Grade & Purity:

≥98%

Cas Number: 1546-78-7
Molecular Weight: 164.09
Beilstein Registry Number: 145548
MDL number: MFCD00192530
PubChem CID: 135458620
PubChem SID: 488202923

In stock

Item Number

H167533

Grouped product items
SKU	Size	Availability	Price
H167533-250mg	250mg	3	$9.90
H167533-1g	1g	3	$15.90
H167533-5g	5g	5	$25.90
H167533-25g	25g	2	$91.90

View related series

Pyrimidines (539) Six-Membered Heterocyclic Compounds (1696)

Basic Description

Synonyms	4-Hydroxy-6-(trifluoromethyl)pyrimidine \| 6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one \| InChI=1/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-2-9-3/h1-2H,(H,9,10,11) \| J-518138 \| 4(3H)-Pyrimidinone, 6-(trifluoromethyl)- \| 4-trifluoromethylpyrimidin-6-one \| 6-Trifluor
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal
Product Description	4-Hydroxy-6-(trifluoromethyl)pyrimidine (6-(Trifluoromethyl)-4-pyrimidinol) may be used in the synthesis of 10-[3-(6-trifluoromethyl-pyrimidin-4-yloxy)-propoxy]-(20S)-camptothecin.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazines
    - Subclass Pyrimidines and pyrimidine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrimidones
Alternative Parents	Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
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

Pubchem Sid	488202923
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488202923
IUPAC Name	4-(trifluoromethyl)-1H-pyrimidin-6-one
INCHI	InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-2-9-3/h1-2H,(H,9,10,11)
InChIKey	LVOYSBZJJWPUBD-UHFFFAOYSA-N
Smiles	C1=C(N=CNC1=O)C(F)(F)F
Isomeric SMILES	C1=C(N=CNC1=O)C(F)(F)F
WGK Germany	3
Molecular Weight	164.09
Beilstein	145548
Reaxy-Rn	145548
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=145548&ln=

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

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

Analytical Chart:

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5 results found

Lot Number	Certificate Type	Date	Item
L2420362	Certificate of Analysis	Dec 27, 2024	H167533
B2422044	Certificate of Analysis	Feb 29, 2024	H167533
K2306192	Certificate of Analysis	Mar 08, 2023	H167533
E1920166	Certificate of Analysis	Mar 08, 2023	H167533
L2207309	Certificate of Analysis	Dec 13, 2022	H167533

Chemical and Physical Properties

Solubility	Soluble in Methanol
Melt Point(°C)	169-171℃
Molecular Weight	164.090 g/mol
XLogP3	0.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	164.02 Da
Monoisotopic Mass	164.02 Da
Topological Polar Surface Area	41.500 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	241.000
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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