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392239-42-8 molecular structure
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N-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide

ChemBase ID: 11577
Molecular Formular: C9H8ClNO3
Molecular Mass: 213.61772
Monoisotopic Mass: 213.0192708
SMILES and InChIs

SMILES:
c12cc(NC(=O)CCl)ccc1OCO2
Canonical SMILES:
ClCC(=O)Nc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H8ClNO3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)
InChIKey:
HBIYZYYNHWRQMC-UHFFFAOYSA-N

Cite this record

CBID:11577 http://www.chembase.cn/molecule-11577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-yl)-2-chloroacetamide
Synonyms
N-(1,3-Benzodioxol-5-yl)-2-chloroacetamide
N-1,3-benzodioxol-5-yl-2-chloroacetamide
N-(2-Chloroacetyl)-3,4-methylenedioxyaniline
N-(1,3-Benzodioxol-5-yl)-2-chloroacetamide 97%
CAS Number
392239-42-8
227199-07-7
MDL Number
MFCD00245737
PubChem SID
160974884
PubChem CID
735851

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.49926  H Acceptors
H Donor LogD (pH = 5.5) 1.3715335 
LogD (pH = 7.4) 1.3715332  Log P 1.3715335 
Molar Refractivity 51.4411 cm3 Polarizability 19.601282 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155-156°C expand Show data source
162 - 163 °C expand Show data source
Partition Coefficient
1.33 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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