Home > Compound List > Compound details
41964-65-2 molecular structure
click picture or here to close

2-bromo-N-(3-chlorophenyl)acetamide

ChemBase ID: 56117
Molecular Formular: C8H7BrClNO
Molecular Mass: 248.50428
Monoisotopic Mass: 246.93995353
SMILES and InChIs

SMILES:
C(C(=O)Nc1cc(ccc1)Cl)Br
Canonical SMILES:
BrCC(=O)Nc1cccc(c1)Cl
InChI:
InChI=1S/C8H7BrClNO/c9-5-8(12)11-7-3-1-2-6(10)4-7/h1-4H,5H2,(H,11,12)
InChIKey:
JUHGYNTUFGSUQV-UHFFFAOYSA-N

Cite this record

CBID:56117 http://www.chembase.cn/molecule-56117.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(3-chlorophenyl)acetamide
IUPAC Traditional name
2-bromo-N-(3-chlorophenyl)acetamide
Synonyms
2-Bromo-N-(3-chlorophenyl)acetamide
CAS Number
41964-65-2
MDL Number
MFCD00719259
PubChem SID
162060880
PubChem CID
532212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 532212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.371008  H Acceptors
H Donor LogD (pH = 5.5) 2.53784 
LogD (pH = 7.4) 2.5378394  Log P 2.53784 
Molar Refractivity 53.4625 cm3 Polarizability 19.92894 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle