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5504-92-7 molecular structure
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2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide

ChemBase ID: 162723
Molecular Formular: C15H10BrCl2NO2
Molecular Mass: 387.0554
Monoisotopic Mass: 384.92719593
SMILES and InChIs

SMILES:
c1cccc(c1Cl)C(=O)c1cc(ccc1NC(=O)CBr)Cl
Canonical SMILES:
BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl
InChI:
InChI=1S/C15H10BrCl2NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)
InChIKey:
JQMAWYRGSOSWNJ-UHFFFAOYSA-N

Cite this record

CBID:162723 http://www.chembase.cn/molecule-162723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
IUPAC Traditional name
2-bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
Synonyms
2-Bromo-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide
2-Bromo-4'-chloro-2'-(o-chlorobenzoyl)acetanilide
2-Bromo-acetamide-2',5-dichlorobenzophenone
2-BroMo-N-(4-chloro-2-(2-chlorobenzoyl)phenyl)acetaMide
CAS Number
5504-92-7
PubChem SID
162256858
PubChem CID
79640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.349288  H Acceptors
H Donor LogD (pH = 5.5) 5.2512374 
LogD (pH = 7.4) 5.251233  Log P 5.251238 
Molar Refractivity 88.8428 cm3 Polarizability 33.413986 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Crystals expand Show data source
Storage Condition
-20°C Freezer, Under inert atmosphere expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B678960 external link
Used in the synthesis of Cloxazolam and its metabolites.

REFERENCES

REFERENCES

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  • • Ji, M. et al.: Zhongguo Yaoke Daxue Xuebao 24, 180 (1993)
  • • Ji, M. et al.: Zhongguo Yaoke Daxue Xuebao 25, 69 (1994).
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PATENTS

PATENTS

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INTERNET

INTERNET

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