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672-45-7 | 2,4-Dihydroxy-6-trifluoromethylpyrimidine
CAS No: 672-45-7 Catalog No: AG003N0F MDL No:MFCD01011762
Product Description
Catalog Number:
AG003N0F
Chemical Name:
2,4-Dihydroxy-6-trifluoromethylpyrimidine
CAS Number:
672-45-7
Molecular Formula:
C5H3F3N2O2
Molecular Weight:
180.0847
MDL Number:
MFCD01011762
IUPAC Name:
6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
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
SMILES:
O=c1[nH]c(=O)[nH]c(c1)C(F)(F)F
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.015g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.086g/mol
Monoisotopic Mass:
180.015g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| 6-(Trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione monohydrate. | Acta crystallographica. Section E, Structure reports online 20100701 |
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