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17738-96-4 molecular structure
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N-(2,4-dichlorophenyl)ethanediamide

ChemBase ID: 39960
Molecular Formular: C8H6Cl2N2O2
Molecular Mass: 233.05144
Monoisotopic Mass: 231.9806328
SMILES and InChIs

SMILES:
C(=O)(Nc1c(cc(cc1)Cl)Cl)C(=O)N
Canonical SMILES:
Clc1ccc(c(c1)Cl)NC(=O)C(=O)N
InChI:
InChI=1S/C8H6Cl2N2O2/c9-4-1-2-6(5(10)3-4)12-8(14)7(11)13/h1-3H,(H2,11,13)(H,12,14)
InChIKey:
QFMMVGFIMJWMIN-UHFFFAOYSA-N

Cite this record

CBID:39960 http://www.chembase.cn/molecule-39960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,4-dichlorophenyl)ethanediamide
IUPAC Traditional name
N-(2,4-dichlorophenyl)ethanediamide
Synonyms
N~1~-(2,4-dichlorophenyl)ethanediamide
CAS Number
17738-96-4
MDL Number
MFCD00215204
PubChem SID
161003267
PubChem CID
2766569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.389679  H Acceptors
H Donor LogD (pH = 5.5) 1.5716941 
LogD (pH = 7.4) 1.5714612  Log P 1.5716971 
Molar Refractivity 54.1477 cm3 Polarizability 20.337605 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
233 - 235 °C expand Show data source
233-235°C 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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