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863411-69-2 molecular structure
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2-(2-bromophenoxy)-N-methylacetamide

ChemBase ID: 28292
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
C(=O)(COc1c(Br)cccc1)NC
Canonical SMILES:
CNC(=O)COc1ccccc1Br
InChI:
InChI=1S/C9H10BrNO2/c1-11-9(12)6-13-8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,11,12)
InChIKey:
HIEWPLFPHYPXIB-UHFFFAOYSA-N

Cite this record

CBID:28292 http://www.chembase.cn/molecule-28292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenoxy)-N-methylacetamide
IUPAC Traditional name
2-(2-bromophenoxy)-N-methylacetamide
Synonyms
2-(2-Bromophenoxy)-N-methylacetamide
CAS Number
863411-69-2
MDL Number
MFCD07310009
PubChem SID
160991599
PubChem CID
8024487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8024487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.05537  H Acceptors
H Donor LogD (pH = 5.5) 1.479044 
LogD (pH = 7.4) 1.4790438  Log P 1.479044 
Molar Refractivity 52.9475 cm3 Polarizability 20.618814 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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