6-(Trifluoromethyl)uracil - CAS 672-45-7

Catalog:	BB033230
Product Name:	6-(Trifluoromethyl)uracil
CAS:	672-45-7
Synonyms:	6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

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IUPAC Name:	6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
Description:	6-(Trifluoromethyl)uracil (CAS# 672-45-7) is an anticancer drug, produced from catalytic trifluoromethylation of uracil.
Molecular Weight:	180.08
Molecular Formula:	C5H3F3N2O2
Canonical SMILES:	C1=C(NC(=O)NC1=O)C(F)(F)F
InChI:	InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChI Key:	IROWWTVZNHKLLE-UHFFFAOYSA-N
Boiling Point:	391.3 °C at 760 mmHg
Density:	1.554 g/cm³
MDL:	MFCD08436622
LogP:	0.08200

Publication Number	Title	Priority Date
CN-111196784-B	Aryl uracil compound or agriculturally acceptable salt thereof, preparation method thereof and pesticide composition	20200120
US-2021188874-A1	Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use	20191125
US-2021221824-A1	Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use	20191125
WO-2021108408-A1	Heterocyclic compounds as delta-5 desaturase inhibitors and methods of use	20191125
CN-109232442-A	Acceptable salt, preparation method, herbicidal composition on aryi-uracile class compound or its Pesticide Science	20180913

PMID	Publication Date	Title	Journal
21587919	20100618	6-(Trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione monohydrate	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Other Pyrimidines

[2367-82-0]
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[207605-39-8]
trans-2,3,4,5,6-Pentafluoro-β-nitrostyrene
[1160246-50-3]
2-((4-(P-Tolyl)-6-(trifluoromethyl)pyrimidin-2-yl)oxy)ethanamine
[67490-21-5]
2,4,6-Tri-tert-butylpyrimidine
[77776-68-2]
2,4,8-Trichloropyrimido[5,4-d]pyrimidine
[246847-98-3]
2-Amino-5-chloro-3-fluoropyridine

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	268
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.01466183
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	180.01466183
Rotatable Bond Count:	0
Topological Polar Surface Area:	58.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3