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141454-65-1 molecular structure
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1-(3,5-dichloropyridin-2-yl)ethan-1-one

ChemBase ID: 795922
Molecular Formular: C7H5Cl2NO
Molecular Mass: 190.0267
Monoisotopic Mass: 188.97481915
SMILES and InChIs

SMILES:
C(=O)(C)c1ncc(cc1Cl)Cl
Canonical SMILES:
Clc1cnc(c(c1)Cl)C(=O)C
InChI:
InChI=1S/C7H5Cl2NO/c1-4(11)7-6(9)2-5(8)3-10-7/h2-3H,1H3
InChIKey:
FDBXTZVAEKVARE-UHFFFAOYSA-N

Cite this record

CBID:795922 http://www.chembase.cn/molecule-795922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,5-dichloropyridin-2-yl)ethan-1-one
IUPAC Traditional name
1-(3,5-dichloropyridin-2-yl)ethanone
Synonyms
Ethanone, 1-(3,5-dichloro-2-pyridinyl)-
CAS Number
141454-65-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.512738  H Acceptors
H Donor LogD (pH = 5.5) 1.9071603 
LogD (pH = 7.4) 1.9071605  Log P 1.9071606 
Molar Refractivity 43.5415 cm3 Polarizability 17.054195 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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