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672-45-7 molecular structure
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6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 11740
Molecular Formular: C5H3F3N2O2
Molecular Mass: 180.0847296
Monoisotopic Mass: 180.01466201
SMILES and InChIs

SMILES:
[nH]1c(=O)[nH]c(=O)cc1C(F)(F)F
Canonical SMILES:
O=c1[nH]c(=O)[nH]c(c1)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)
InChIKey:
IROWWTVZNHKLLE-UHFFFAOYSA-N

Cite this record

CBID:11740 http://www.chembase.cn/molecule-11740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-(trifluoromethyl)-1,3-dihydropyrimidine-2,4-dione
Synonyms
6-(Trifluoromethyl)uracil
6-(Trifluoromethyl)uracil
6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
2,4-Dihydroxy-6-trifluoromethylpyrimidine
6-(三氟甲基)尿嘧啶
6-三氟甲基尿嘧啶
CAS Number
672-45-7
MDL Number
MFCD01011762
PubChem SID
160975047
24878869
PubChem CID
233890

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3055534  H Acceptors
H Donor LogD (pH = 5.5) -0.06159555 
LogD (pH = 7.4) -0.3996446  Log P -0.05493001 
Molar Refractivity 32.4899 cm3 Polarizability 11.33803 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
210 - 212°C expand Show data source
229-230°C expand Show data source
230-235 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.415 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H3F3N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 546011 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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