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915720-54-6 molecular structure
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1-(5-fluoropyridin-2-yl)ethan-1-one

ChemBase ID: 239051
Molecular Formular: C7H6FNO
Molecular Mass: 139.1270432
Monoisotopic Mass: 139.04334204
SMILES and InChIs

SMILES:
n1c(C(=O)C)ccc(c1)F
Canonical SMILES:
Fc1ccc(nc1)C(=O)C
InChI:
InChI=1S/C7H6FNO/c1-5(10)7-3-2-6(8)4-9-7/h2-4H,1H3
InChIKey:
VSPHPRHMHNAYBJ-UHFFFAOYSA-N

Cite this record

CBID:239051 http://www.chembase.cn/molecule-239051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-fluoropyridin-2-yl)ethan-1-one
IUPAC Traditional name
1-(5-fluoropyridin-2-yl)ethanone
Synonyms
1-(5-fluoropyridin-2-yl)ethan-1-one
1-(5-fluoropyridin-2-yl)ethanone
CAS Number
915720-54-6
MDL Number
MFCD10698609
PubChem SID
164294961
PubChem CID
59868831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 59868831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.071889  H Acceptors
H Donor LogD (pH = 5.5) 0.8417714 
LogD (pH = 7.4) 0.84177315  Log P 0.84177315 
Molar Refractivity 34.1483 cm3 Polarizability 12.88943 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.06 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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