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1570-48-5 molecular structure
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1-(pyridin-3-yl)propan-1-one

ChemBase ID: 61811
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
c1c(cccn1)C(=O)CC
Canonical SMILES:
CCC(=O)c1cccnc1
InChI:
InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChIKey:
VDNKJMUNLKAGAM-UHFFFAOYSA-N

Cite this record

CBID:61811 http://www.chembase.cn/molecule-61811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-yl)propan-1-one
IUPAC Traditional name
1-(pyridin-3-yl)propan-1-one
Synonyms
3-Propionylpyridine
Ethyl 3-pyridyl ketone
3-PYRIDYL ETHYL KETONE
Ethyl 3-pyridyl ketone
3-Propionylpyridine
3-丙酰吡啶
CAS Number
1570-48-5
EC Number
216-380-8
MDL Number
MFCD00023589
Beilstein Number
111365
PubChem SID
162027550
PubChem CID
74074

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.140676  H Acceptors
H Donor LogD (pH = 5.5) 1.0058868 
LogD (pH = 7.4) 1.0136566  Log P 1.0137568 
Molar Refractivity 38.9308 cm3 Polarizability 15.004733 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
109-112°C/10mm expand Show data source
Density
1.114 expand Show data source
Refractive Index
1.5240 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220690 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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