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5326-87-4 molecular structure
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2-bromo-N-phenylacetamide

ChemBase ID: 57271
Molecular Formular: C8H8BrNO
Molecular Mass: 214.05922
Monoisotopic Mass: 212.97892588
SMILES and InChIs

SMILES:
C(=O)(Nc1ccccc1)CBr
Canonical SMILES:
BrCC(=O)Nc1ccccc1
InChI:
InChI=1S/C8H8BrNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey:
DCPLOIFDMMEBQZ-UHFFFAOYSA-N

Cite this record

CBID:57271 http://www.chembase.cn/molecule-57271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-phenylacetamide
IUPAC Traditional name
2-bromoacetanilide
Synonyms
2-Bromo-N-phenylacetamide
2-Bromo-N-phenyl-acetamide
CAS Number
5326-87-4
MDL Number
MFCD00462518
PubChem SID
162062034
PubChem CID
94818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 94818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.678116  H Acceptors
H Donor LogD (pH = 5.5) 1.9337952 
LogD (pH = 7.4) 1.9337951  Log P 1.9337952 
Molar Refractivity 48.6577 cm3 Polarizability 17.952051 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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