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358-54-7 molecular structure
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2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol

ChemBase ID: 6732
Molecular Formular: C5H3F3N2OS
Molecular Mass: 196.1503296
Monoisotopic Mass: 195.99181839
SMILES and InChIs

SMILES:
n1c(nc(cc1O)C(F)(F)F)S
Canonical SMILES:
Oc1nc(S)nc(c1)C(F)(F)F
InChI:
InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKey:
YZAOETRYQWFEOY-UHFFFAOYSA-N

Cite this record

CBID:6732 http://www.chembase.cn/molecule-6732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
IUPAC Traditional name
2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
Synonyms
2-Sulfanyl-6-(trifluoromethyl)-4-pyrimidinol
4-Hydroxy-2-mercapto-6-(trifluoromethyl)pyrimidine
2-Sulphanyl-6-(trifluoromethyl)pyrimidin-4-ol
4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol
4-Hydroxy-6-(trifluoromethyl)pyrimidine-2-thiol
2-sulfanyl-6-(trifluoromethyl)pyrimidin-4-ol
2-mercapto-6-trifluoromethyl-pyrimidin-4-ol
2-Mercapto-6-(trifluoroMethyl)pyriMidin-4-ol
4-羟基-6-(三氟甲基)嘧啶-2-硫醇
4-羟基-6-三氟甲基嘧啶-2-硫醇
CAS Number
358-54-7
368-54-7
MDL Number
MFCD00112978
PubChem SID
24879234
160970039
PubChem CID
1239796

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9778695  H Acceptors
H Donor LogD (pH = 5.5) 2.374931 
LogD (pH = 7.4) 2.2787414  Log P 2.3763196 
Molar Refractivity 38.5742 cm3 Polarizability 13.734756 Å3
Polar Surface Area 46.01 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
244 - 246 °C expand Show data source
244 - 246°C expand Show data source
246-250 °C(lit.) expand Show data source
246-251°C expand Show data source
251°C expand Show data source
Partition Coefficient
1.41576 expand Show data source
Hydrophobicity(logP)
0.765 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Stench expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
97+% expand Show data source
Empirical Formula (Hill Notation)
C5H4F3N2OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 551821 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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