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808770-41-4 molecular structure
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4-chloro-5-methoxy-2-(trifluoromethyl)pyrimidine

ChemBase ID: 43587
Molecular Formular: C6H4ClF3N2O
Molecular Mass: 212.5569696
Monoisotopic Mass: 211.9964251
SMILES and InChIs

SMILES:
c1(cnc(nc1Cl)C(F)(F)F)OC
Canonical SMILES:
COc1cnc(nc1Cl)C(F)(F)F
InChI:
InChI=1S/C6H4ClF3N2O/c1-13-3-2-11-5(6(8,9)10)12-4(3)7/h2H,1H3
InChIKey:
AFHSLKLRYUXPOA-UHFFFAOYSA-N

Cite this record

CBID:43587 http://www.chembase.cn/molecule-43587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methoxy-2-(trifluoromethyl)pyrimidine
IUPAC Traditional name
4-chloro-5-methoxy-2-(trifluoromethyl)pyrimidine
Synonyms
4-Chloro-5-methoxy-2-(trifluoromethyl)pyrimidine
4-Chloro-5-methoxy-2-(trifluoromethyl)-1,3-diazine
CAS Number
808770-41-4
MDL Number
MFCD11100121
PubChem SID
162048350
PubChem CID
27282731

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27282731 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2809355  LogD (pH = 7.4) 2.2809355 
Log P 2.2809355  Molar Refractivity 40.6862 cm3
Polarizability 14.633791 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71 - 72 °C expand Show data source
71-72°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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