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57045-85-9 molecular structure
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N-(2-bromo-4-chlorophenyl)acetamide

ChemBase ID: 57314
Molecular Formular: C8H7BrClNO
Molecular Mass: 248.50428
Monoisotopic Mass: 246.93995353
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)Cl)Br)C(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(cc1Br)Cl
InChI:
InChI=1S/C8H7BrClNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
InChIKey:
FXRJRUAYMSVQKU-UHFFFAOYSA-N

Cite this record

CBID:57314 http://www.chembase.cn/molecule-57314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-bromo-4-chlorophenyl)acetamide
IUPAC Traditional name
N-(2-bromo-4-chlorophenyl)acetamide
Synonyms
N-(2-Bromo-4-chlorophenyl)acetamide
CAS Number
57045-85-9
MDL Number
MFCD00040851
PubChem SID
162062077
PubChem CID
282685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 282685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.076683  H Acceptors
H Donor LogD (pH = 5.5) 2.5837536 
LogD (pH = 7.4) 2.5837526  Log P 2.5837536 
Molar Refractivity 53.3486 cm3 Polarizability 20.01583 Å3
Polar Surface Area 29.1 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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