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36357-38-7 molecular structure
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1-(6-chloropyridin-3-yl)ethan-1-one

ChemBase ID: 43396
Molecular Formular: C7H6ClNO
Molecular Mass: 155.58164
Monoisotopic Mass: 155.0137915
SMILES and InChIs

SMILES:
n1c(ccc(C(=O)C)c1)Cl
Canonical SMILES:
Clc1ccc(cn1)C(=O)C
InChI:
InChI=1S/C7H6ClNO/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3
InChIKey:
UXSNZYGTQTXRAD-UHFFFAOYSA-N

Cite this record

CBID:43396 http://www.chembase.cn/molecule-43396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloropyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(6-chloropyridin-3-yl)ethanone
Synonyms
1-(6-Chloro-3-pyridinyl)-1-ethanone
1-(6-Chloropyridin-3-yl)ethan-1-one
5-Acetyl-2-chloropyridine
3-Acetyl-6-chloropyridine
1-(6-chloropyridin-3-yl)ethan-1-one
CAS Number
36357-38-7
55676-22-7
MDL Number
MFCD03407343
PubChem SID
162048159
PubChem CID
2779698

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.578107  H Acceptors
H Donor LogD (pH = 5.5) 1.1374419 
LogD (pH = 7.4) 1.1374427  Log P 1.1374427 
Molar Refractivity 40.17 cm3 Polarizability 15.125192 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
93-95°C expand Show data source
94 - 96 °C expand Show data source
94-96°C expand Show data source
Hydrophobicity(logP)
1.201 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
90% expand Show data source
95% expand Show data source
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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