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299954-64-6 molecular structure
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4-chloro-N-(4-iodophenyl)benzamide

ChemBase ID: 301125
Molecular Formular: C13H9ClINO
Molecular Mass: 357.57413
Monoisotopic Mass: 356.94173959
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)Nc1ccc(cc1)I)Cl
Canonical SMILES:
Clc1ccc(cc1)C(=O)Nc1ccc(cc1)I
InChI:
InChI=1S/C13H9ClINO/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,(H,16,17)
InChIKey:
BAQYFLHSCMIJRO-UHFFFAOYSA-N

Cite this record

CBID:301125 http://www.chembase.cn/molecule-301125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-(4-iodophenyl)benzamide
IUPAC Traditional name
4-chloro-N-(4-iodophenyl)benzamide
Synonyms
4-Chloro-N-(4-iodophenyl)benzamide
CAS Number
299954-64-6
MDL Number
MFCD00554075

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.530921  H Acceptors
H Donor LogD (pH = 5.5) 4.5981197 
LogD (pH = 7.4) 4.5981193  Log P 4.5981197 
Molar Refractivity 79.7588 cm3 Polarizability 29.932524 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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