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380345-39-1 molecular structure
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2-chloro-N-(4-chloro-2-fluorophenyl)acetamide

ChemBase ID: 27025
Molecular Formular: C8H6Cl2FNO
Molecular Mass: 222.0437432
Monoisotopic Mass: 220.9810474
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)Cl)F)C(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1F)Cl
InChI:
InChI=1S/C8H6Cl2FNO/c9-4-8(13)12-7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H,12,13)
InChIKey:
XTYTUPVHQHMXCF-UHFFFAOYSA-N

Cite this record

CBID:27025 http://www.chembase.cn/molecule-27025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(4-chloro-2-fluorophenyl)acetamide
IUPAC Traditional name
2-chloro-N-(4-chloro-2-fluorophenyl)acetamide
Synonyms
2-Chloro-N-(4-chloro-2-fluorophenyl)acetamide
CAS Number
380345-39-1
MDL Number
MFCD02725316
PubChem SID
160990332
PubChem CID
2266368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2266368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.5314245  H Acceptors
H Donor LogD (pH = 5.5) 2.4950461 
LogD (pH = 7.4) 2.495016  Log P 2.4950466 
Molar Refractivity 50.6954 cm3 Polarizability 18.765812 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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