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28298-26-2 molecular structure
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3,4-dichloro-N-(2-hydroxyethyl)benzamide

ChemBase ID: 43905
Molecular Formular: C9H9Cl2NO2
Molecular Mass: 234.07926
Monoisotopic Mass: 233.00103389
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)Cl)Cl)NCCO
Canonical SMILES:
OCCNC(=O)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C9H9Cl2NO2/c10-7-2-1-6(5-8(7)11)9(14)12-3-4-13/h1-2,5,13H,3-4H2,(H,12,14)
InChIKey:
UWIALBUXJZFVBS-UHFFFAOYSA-N

Cite this record

CBID:43905 http://www.chembase.cn/molecule-43905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichloro-N-(2-hydroxyethyl)benzamide
IUPAC Traditional name
3,4-dichloro-N-(2-hydroxyethyl)benzamide
Synonyms
3,4-Dichloro-N-(2-hydroxyethyl)benzamide
3,4-Dichloro-N-(2-hydroxyethyl)benzenecarboxamide
CAS Number
28298-26-2
MDL Number
MFCD00461856
PubChem SID
162048668
PubChem CID
2249234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2249234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.346723  H Acceptors
H Donor LogD (pH = 5.5) 1.5655494 
LogD (pH = 7.4) 1.5655495  Log P 1.5655495 
Molar Refractivity 55.935 cm3 Polarizability 21.351814 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153 - 155 °C expand Show data source
153-155°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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