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81269-96-7 molecular structure
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4-chloro-2,6-bis(trifluoromethyl)pyridine

ChemBase ID: 51731
Molecular Formular: C7H2ClF6N
Molecular Mass: 249.5408992
Monoisotopic Mass: 248.97799607
SMILES and InChIs

SMILES:
n1c(C(F)(F)F)cc(cc1C(F)(F)F)Cl
Canonical SMILES:
Clc1cc(nc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C7H2ClF6N/c8-3-1-4(6(9,10)11)15-5(2-3)7(12,13)14/h1-2H
InChIKey:
MSOZLDZXHTVESQ-UHFFFAOYSA-N

Cite this record

CBID:51731 http://www.chembase.cn/molecule-51731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2,6-bis(trifluoromethyl)pyridine
IUPAC Traditional name
4-chloro-2,6-bis(trifluoromethyl)pyridine
Synonyms
4-Chloro-2,6-bis(trifluoromethyl)pyridine
2,6-Bis(trifluoromethyl)-4-chloropyridine
CAS Number
81269-96-7
MDL Number
MFCD00082558
PubChem SID
162056494
PubChem CID
12945236

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8870156  LogD (pH = 7.4) 3.8870156 
Log P 3.8870156  Molar Refractivity 39.9093 cm3
Polarizability 14.532506 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57 - 59 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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