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16075-42-6 molecular structure
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4-(trifluoromethyl)pyrimidin-2-amine

ChemBase ID: 23900
Molecular Formular: C5H4F3N3
Molecular Mass: 163.1005696
Monoisotopic Mass: 163.0357318
SMILES and InChIs

SMILES:
c1nc(nc(c1)C(F)(F)F)N
Canonical SMILES:
Nc1nccc(n1)C(F)(F)F
InChI:
InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)
InChIKey:
NKOTXYPTXKUCDL-UHFFFAOYSA-N

Cite this record

CBID:23900 http://www.chembase.cn/molecule-23900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(trifluoromethyl)pyrimidin-2-amine
IUPAC Traditional name
4-(trifluoromethyl)pyrimidin-2-amine
Synonyms
4-(Trifluoromethyl)pyrimidin-2-amine
2-Amino-4-(trifluoromethyl)pyrimidine 97%
4-Trifluoromethyl-2-pyrimidinamine
4-(trifluoromethyl)pyrimidin-2-amine
2-Amino-4-(trifluoromethyl)pyrimidine
4-(Trifluoromethyl)-2-pyrimidinamine
2-Amino-4-(trifluoromethyl)pyrimidine
2-氨基-4-三氟甲基嘧啶
2-氨基-4-(三氟甲基)嘧啶
CAS Number
16075-42-6
MDL Number
MFCD00828624
PubChem SID
160987207
PubChem CID
595915

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.150661  H Acceptors
H Donor LogD (pH = 5.5) 1.162074 
LogD (pH = 7.4) 1.1632789  Log P 1.1632943 
Molar Refractivity 32.9704 cm3 Polarizability 11.16373 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165 - 170 °C expand Show data source
174 - 178°C expand Show data source
174-178 °C expand Show data source
175-177°C expand Show data source
68-70°C expand Show data source
Hydrophobicity(logP)
0.256 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
25-36-43-50 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37-45-61 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H319-H334-H400 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P264-P273-P301 + P310-P305 + P351 + P338-P342 + P311 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
RID/ADR
UN 2811 6.1/PG 1 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H4F3N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 709131 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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