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33560-48-4 molecular structure
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2-chloro-N-(3,5-dichlorophenyl)acetamide

ChemBase ID: 26907
Molecular Formular: C8H6Cl3NO
Molecular Mass: 238.49834
Monoisotopic Mass: 236.95149686
SMILES and InChIs

SMILES:
c1(NC(=O)CCl)cc(cc(c1)Cl)Cl
Canonical SMILES:
ClCC(=O)Nc1cc(Cl)cc(c1)Cl
InChI:
InChI=1S/C8H6Cl3NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13)
InChIKey:
ZRTPLHDJASYNPE-UHFFFAOYSA-N

Cite this record

CBID:26907 http://www.chembase.cn/molecule-26907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(3,5-dichlorophenyl)acetamide
IUPAC Traditional name
2-chloro-N-(3,5-dichlorophenyl)acetamide
Synonyms
2-Chloro-N-(3,5-dichlorophenyl)acetamide
N1-(3,5-Dichlorophenyl)-2-chloroacetamide
N-(Chloroacetyl)-3,5-dichloroaniline
N1-(3,5-dichlorophenyl)-2-chloroacetamide
CAS Number
33560-48-4
MDL Number
MFCD00084930
PubChem SID
160990214
PubChem CID
36550

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.940751  H Acceptors
H Donor LogD (pH = 5.5) 2.9563894 
LogD (pH = 7.4) 2.9563882  Log P 2.9563894 
Molar Refractivity 55.2838 cm3 Polarizability 20.919987 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140 - 142 °C expand Show data source
140-142°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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