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823221-93-8 molecular structure
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5-bromo-2-chloro-4-(trifluoromethyl)pyridine

ChemBase ID: 29770
Molecular Formular: C6H2BrClF3N
Molecular Mass: 260.4389896
Monoisotopic Mass: 258.90112341
SMILES and InChIs

SMILES:
c1(cc(c(cn1)Br)C(F)(F)F)Cl
Canonical SMILES:
Clc1ncc(c(c1)C(F)(F)F)Br
InChI:
InChI=1S/C6H2BrClF3N/c7-4-2-12-5(8)1-3(4)6(9,10)11/h1-2H
InChIKey:
SYBSBIJPNQAETE-UHFFFAOYSA-N

Cite this record

CBID:29770 http://www.chembase.cn/molecule-29770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-chloro-4-(trifluoromethyl)pyridine
IUPAC Traditional name
5-bromo-2-chloro-4-(trifluoromethyl)pyridine
Synonyms
5-Bromo-2-chloro-4-(trifluoromethyl)pyridine
CAS Number
823221-93-8
MDL Number
MFCD11100520
PubChem SID
160993077
PubChem CID
37859478

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
032367 external link Add to cart Please log in.
Data Source Data ID
PubChem 37859478 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.226396  LogD (pH = 7.4) 3.2263963 
Log P 3.2263963  Molar Refractivity 43.3637 cm3
Polarizability 16.014492 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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