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31251-55-5 molecular structure
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2-(3-chlorophenyl)-1-(pyridin-3-yl)ethan-1-one

ChemBase ID: 164569
Molecular Formular: C13H10ClNO
Molecular Mass: 231.6776
Monoisotopic Mass: 231.04509163
SMILES and InChIs

SMILES:
c1cncc(c1)C(=O)Cc1cccc(c1)Cl
Canonical SMILES:
Clc1cccc(c1)CC(=O)c1cccnc1
InChI:
InChI=1S/C13H10ClNO/c14-12-5-1-3-10(7-12)8-13(16)11-4-2-6-15-9-11/h1-7,9H,8H2
InChIKey:
YVCWMYMJVPJFOI-UHFFFAOYSA-N

Cite this record

CBID:164569 http://www.chembase.cn/molecule-164569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorophenyl)-1-(pyridin-3-yl)ethan-1-one
IUPAC Traditional name
2-(3-chlorophenyl)-1-(pyridin-3-yl)ethanone
Synonyms
m-Chlorobenzyl 3-Pyridyl Ketone
2-(3-Chlorophenyl)-1-(3-pyridinyl)-1-ethanone
CAS Number
31251-55-5
PubChem SID
162258704
PubChem CID
15365709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15365709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.065131  H Acceptors
H Donor LogD (pH = 5.5) 2.744074 
LogD (pH = 7.4) 2.7515087  Log P 2.7516055 
Molar Refractivity 63.8306 cm3 Polarizability 24.617472 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)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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