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195372-57-7 molecular structure
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N-(4-bromo-2-chlorophenyl)-2-chloroacetamide

ChemBase ID: 26933
Molecular Formular: C8H6BrCl2NO
Molecular Mass: 282.94934
Monoisotopic Mass: 280.90098118
SMILES and InChIs

SMILES:
N(c1c(cc(cc1)Br)Cl)C(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1Cl)Br
InChI:
InChI=1S/C8H6BrCl2NO/c9-5-1-2-7(6(11)3-5)12-8(13)4-10/h1-3H,4H2,(H,12,13)
InChIKey:
CHGAKXUQWOXUKE-UHFFFAOYSA-N

Cite this record

CBID:26933 http://www.chembase.cn/molecule-26933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromo-2-chlorophenyl)-2-chloroacetamide
IUPAC Traditional name
N-(4-bromo-2-chlorophenyl)-2-chloroacetamide
Synonyms
N-(4-Bromo-2-chlorophenyl)-2-chloroacetamide
CAS Number
195372-57-7
MDL Number
MFCD00157385
PubChem SID
160990240
PubChem CID
3303442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3303442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.178472  H Acceptors
H Donor LogD (pH = 5.5) 3.1210973 
LogD (pH = 7.4) 3.1210904  Log P 3.1210973 
Molar Refractivity 58.1018 cm3 Polarizability 21.972237 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.848 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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