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204394-70-7 molecular structure
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4-chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine

ChemBase ID: 42317
Molecular Formular: C10H5ClF3N3
Molecular Mass: 259.6150096
Monoisotopic Mass: 259.01240952
SMILES and InChIs

SMILES:
c1(nc(nc(c1)Cl)c1ccncc1)C(F)(F)F
Canonical SMILES:
Clc1nc(nc(c1)C(F)(F)F)c1ccncc1
InChI:
InChI=1S/C10H5ClF3N3/c11-8-5-7(10(12,13)14)16-9(17-8)6-1-3-15-4-2-6/h1-5H
InChIKey:
BXRCPVMQUNIGDK-UHFFFAOYSA-N

Cite this record

CBID:42317 http://www.chembase.cn/molecule-42317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine
IUPAC Traditional name
4-chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine
Synonyms
4-Chloro-2-(4-pyridinyl)-6-(trifluoromethyl)-pyrimidine
4-chloro-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
4-chloro-2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidine
CAS Number
204394-70-7
MDL Number
MFCD00140056
PubChem SID
162047080
PubChem CID
1485989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1485989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2853715  LogD (pH = 7.4) 3.2872953 
Log P 3.28732  Molar Refractivity 67.4443 cm3
Polarizability 21.088844 Å3 Polar Surface Area 38.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158 - 160°C expand Show data source
160 - 161 °C expand Show data source
160-161°C expand Show data source
Hydrophobicity(logP)
2.043 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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