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66569-05-9 molecular structure
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N-(4-bromophenyl)-2-chlorobenzamide

ChemBase ID: 163010
Molecular Formular: C13H9BrClNO
Molecular Mass: 310.57366
Monoisotopic Mass: 308.95560359
SMILES and InChIs

SMILES:
c1(ccccc1Cl)C(=O)Nc1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)NC(=O)c1ccccc1Cl
InChI:
InChI=1S/C13H9BrClNO/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,(H,16,17)
InChIKey:
KQUDDBZEDXTSPT-UHFFFAOYSA-N

Cite this record

CBID:163010 http://www.chembase.cn/molecule-163010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-bromophenyl)-2-chlorobenzamide
IUPAC Traditional name
N-(4-bromophenyl)-2-chlorobenzamide
Synonyms
4'-Bromo-2-chlorobenzanilide
NSC 6901
N-(4-Bromophenyl)-2-chloro-benzamide
CAS Number
66569-05-9
PubChem SID
162257145
PubChem CID
221829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B686475 external link Add to cart
PubChem 221829 external link
Data Source Data ID Price
TRC
B686475 external link Add to cart Please log in.
Data Source Data ID
PubChem 221829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.362824  H Acceptors
H Donor LogD (pH = 5.5) 4.4379272 
LogD (pH = 7.4) 4.437883  Log P 4.4379277 
Molar Refractivity 74.0191 cm3 Polarizability 27.60939 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B686475 external link
Intermediate in the preparation of Phenazepam.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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