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845618-08-8 molecular structure
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5-chloro-2-(trifluoromethyl)pyrimidine

ChemBase ID: 804991
Molecular Formular: C5H2ClF3N2
Molecular Mass: 182.5309896
Monoisotopic Mass: 181.98586041
SMILES and InChIs

SMILES:
c1(cnc(nc1)C(F)(F)F)Cl
Canonical SMILES:
FC(c1ncc(cn1)Cl)(F)F
InChI:
InChI=1S/C5H2ClF3N2/c6-3-1-10-4(11-2-3)5(7,8)9/h1-2H
InChIKey:
MXCKWZRZRRBNMX-UHFFFAOYSA-N

Cite this record

CBID:804991 http://www.chembase.cn/molecule-804991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-(trifluoromethyl)pyrimidine
IUPAC Traditional name
5-chloro-2-(trifluoromethyl)pyrimidine
Synonyms
5-CHLORO-2-(TRIFLUOROMETHYL)PYRIMIDINE
CAS Number
845618-08-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22259 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22259 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.18362  Molar Refractivity 33.1617 cm3
Polarizability 12.035837 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.18362  LogD (pH = 7.4) 2.18362 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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