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MFCD00728749 molecular structure
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N-[4-(2-bromoacetyl)phenyl]acetamide

ChemBase ID: 73880
Molecular Formular: C10H10BrNO2
Molecular Mass: 256.0959
Monoisotopic Mass: 254.98949057
SMILES and InChIs

SMILES:
N(c1ccc(cc1)C(=O)CBr)C(=O)C
Canonical SMILES:
BrCC(=O)c1ccc(cc1)NC(=O)C
InChI:
InChI=1S/C10H10BrNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)
InChIKey:
BDOHURFEYYDIQE-UHFFFAOYSA-N

Cite this record

CBID:73880 http://www.chembase.cn/molecule-73880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(2-bromoacetyl)phenyl]acetamide
IUPAC Traditional name
N-[4-(2-bromoacetyl)phenyl]acetamide
Synonyms
N-[4-(2-Bromoacetyl)phenyl]acetamide
MDL Number
MFCD00728749
PubChem SID
162038799
PubChem CID
12364739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12364739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.767684  H Acceptors
H Donor LogD (pH = 5.5) 1.4914428 
LogD (pH = 7.4) 1.4914426  Log P 1.4914428 
Molar Refractivity 59.0605 cm3 Polarizability 21.720976 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.322 expand Show data source
Storage Warning
Irritant 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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