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334504-88-0 molecular structure
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3-chloro-N-(2-ethoxyphenyl)propanamide

ChemBase ID: 60529
Molecular Formular: C11H14ClNO2
Molecular Mass: 227.68736
Monoisotopic Mass: 227.07130637
SMILES and InChIs

SMILES:
N(C(=O)CCCl)c1c(OCC)cccc1
Canonical SMILES:
ClCCC(=O)Nc1ccccc1OCC
InChI:
InChI=1S/C11H14ClNO2/c1-2-15-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKey:
ZWCVRZVPCQCKJD-UHFFFAOYSA-N

Cite this record

CBID:60529 http://www.chembase.cn/molecule-60529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-(2-ethoxyphenyl)propanamide
IUPAC Traditional name
3-chloro-N-(2-ethoxyphenyl)propanamide
Synonyms
3-Chloro-N-(2-ethoxyphenyl)propanamide
CAS Number
334504-88-0
MDL Number
MFCD02043233
PubChem SID
162026270
PubChem CID
3125208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3125208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.449062  H Acceptors
H Donor LogD (pH = 5.5) 2.1844494 
LogD (pH = 7.4) 2.1844456  Log P 2.1844494 
Molar Refractivity 61.5854 cm3 Polarizability 23.247103 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.767 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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