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71701-96-7 molecular structure
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5-chloro-2-fluoro-3-(trifluoromethyl)pyridine

ChemBase ID: 99360
Molecular Formular: C6H2ClF4N
Molecular Mass: 199.5333928
Monoisotopic Mass: 198.98118963
SMILES and InChIs

SMILES:
n1c(c(cc(c1)Cl)C(F)(F)F)F
Canonical SMILES:
Clc1cnc(c(c1)C(F)(F)F)F
InChI:
InChI=1S/C6H2ClF4N/c7-3-1-4(6(9,10)11)5(8)12-2-3/h1-2H
InChIKey:
UQKWUFVIEULBAH-UHFFFAOYSA-N

Cite this record

CBID:99360 http://www.chembase.cn/molecule-99360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-fluoro-3-(trifluoromethyl)pyridine
IUPAC Traditional name
5-chloro-2-fluoro-3-(trifluoromethyl)pyridine
Synonyms
5-Chloro-2-fluoro-3-(trifluoromethyl)pyridine
CAS Number
71701-96-7
MDL Number
MFCD09749652
PubChem SID
162085628
PubChem CID
23053230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 23053230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.774099  LogD (pH = 7.4) 2.774099 
Log P 2.774099  Molar Refractivity 35.9107 cm3
Polarizability 12.711166 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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