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7072-94-8 molecular structure
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2-chloro-N-(3-chloro-4-methoxyphenyl)acetamide

ChemBase ID: 27040
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
c1(cc(NC(=O)CCl)ccc1OC)Cl
Canonical SMILES:
ClCC(=O)Nc1ccc(c(c1)Cl)OC
InChI:
InChI=1S/C9H9Cl2NO2/c1-14-8-3-2-6(4-7(8)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
InChIKey:
GKEFUXJDYQAQTF-UHFFFAOYSA-N

Cite this record

CBID:27040 http://www.chembase.cn/molecule-27040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(3-chloro-4-methoxyphenyl)acetamide
IUPAC Traditional name
2-chloro-N-(3-chloro-4-methoxyphenyl)acetamide
Synonyms
2-Chloro-N-(3-chloro-4-methoxyphenyl)acetamide
CAS Number
7072-94-8
MDL Number
MFCD02965607
PubChem SID
160990347
PubChem CID
2404804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2404804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.668016  H Acceptors
H Donor LogD (pH = 5.5) 2.1946733 
LogD (pH = 7.4) 2.1946733  Log P 2.1946733 
Molar Refractivity 56.9422 cm3 Polarizability 21.539272 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.53 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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