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15771-06-9 molecular structure
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1-(6-chloro-2-methylpyridin-3-yl)ethan-1-one

ChemBase ID: 45117
Molecular Formular: C8H8ClNO
Molecular Mass: 169.60822
Monoisotopic Mass: 169.02944156
SMILES and InChIs

SMILES:
n1c(c(ccc1Cl)C(=O)C)C
Canonical SMILES:
Cc1nc(Cl)ccc1C(=O)C
InChI:
InChI=1S/C8H8ClNO/c1-5-7(6(2)11)3-4-8(9)10-5/h3-4H,1-2H3
InChIKey:
DBNGGBZNHWCNBS-UHFFFAOYSA-N

Cite this record

CBID:45117 http://www.chembase.cn/molecule-45117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloro-2-methylpyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(6-chloro-2-methylpyridin-3-yl)ethanone
Synonyms
1-(6-Chloro-2-methylpyridin-3-yl)ethan-1-one
3-Acetyl-6-chloro-2-methylpyridine
1-(6-Chloro-2-methyl-3-pyridinyl)-1-ethanone
CAS Number
15771-06-9
MDL Number
MFCD02661714
PubChem SID
162049880
PubChem CID
1481534

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.733269  H Acceptors
H Donor LogD (pH = 5.5) 1.2688038 
LogD (pH = 7.4) 1.2688128  Log P 1.2688129 
Molar Refractivity 44.7615 cm3 Polarizability 16.88368 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)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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