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50911-71-2 molecular structure
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2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide

ChemBase ID: 246937
Molecular Formular: C11H14ClNO2
Molecular Mass: 227.68736
Monoisotopic Mass: 227.07130637
SMILES and InChIs

SMILES:
C(=O)(NCCOc1cc(ccc1)C)CCl
Canonical SMILES:
ClCC(=O)NCCOc1cccc(c1)C
InChI:
InChI=1S/C11H14ClNO2/c1-9-3-2-4-10(7-9)15-6-5-13-11(14)8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
InChIKey:
JPVOISOLKFAYSZ-UHFFFAOYSA-N

Cite this record

CBID:246937 http://www.chembase.cn/molecule-246937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide
IUPAC Traditional name
2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide
Synonyms
2-chloro-N-[2-(3-methylphenoxy)ethyl]acetamide
CAS Number
50911-71-2
MDL Number
MFCD06655370
PubChem SID
164302847
PubChem CID
4961990

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12600 external link Add to cart Please log in.
Data Source Data ID
PubChem 4961990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.09858  H Acceptors
H Donor LogD (pH = 5.5) 1.8882025 
LogD (pH = 7.4) 1.8882018  Log P 1.8882025 
Molar Refractivity 59.7092 cm3 Polarizability 23.186594 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.264 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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