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113770-88-0 molecular structure
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3-fluoropyridine-4-carbonitrile

ChemBase ID: 67279
Molecular Formular: C6H3FN2
Molecular Mass: 122.0998232
Monoisotopic Mass: 122.02802633
SMILES and InChIs

SMILES:
c1c(c(ccn1)C#N)F
Canonical SMILES:
N#Cc1ccncc1F
InChI:
InChI=1S/C6H3FN2/c7-6-4-9-2-1-5(6)3-8/h1-2,4H
InChIKey:
RFQHDTRSEWCXJP-UHFFFAOYSA-N

Cite this record

CBID:67279 http://www.chembase.cn/molecule-67279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoropyridine-4-carbonitrile
IUPAC Traditional name
3-fluoropyridine-4-carbonitrile
Synonyms
3-fluoropyridine-4-carbonitrile
3-Fluoro-4-cyanopyridine
3-fluoroisonicotinonitrile
CAS Number
113770-88-0
MDL Number
MFCD04112524
PubChem SID
162033015
PubChem CID
22156440

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7543714  LogD (pH = 7.4) 0.7543715 
Log P 0.7543715  Molar Refractivity 29.8391 cm3
Polarizability 10.979742 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.445 expand Show data source
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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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