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433326-86-4 molecular structure
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N-(2-chloro-4-iodophenyl)-4-fluorobenzamide

ChemBase ID: 300045
Molecular Formular: C13H8ClFINO
Molecular Mass: 375.5645932
Monoisotopic Mass: 374.93231778
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)Nc1ccc(cc1Cl)I)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)I
InChI:
InChI=1S/C13H8ClFINO/c14-11-7-10(16)5-6-12(11)17-13(18)8-1-3-9(15)4-2-8/h1-7H,(H,17,18)
InChIKey:
DFZXRFITHAQNNG-UHFFFAOYSA-N

Cite this record

CBID:300045 http://www.chembase.cn/molecule-300045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chloro-4-iodophenyl)-4-fluorobenzamide
IUPAC Traditional name
N-(2-chloro-4-iodophenyl)-4-fluorobenzamide
Synonyms
N-(2-Chloro-4-iodophenyl)-4-fluorobenzamide
CAS Number
433326-86-4
MDL Number
MFCD03238862

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.337239  H Acceptors
H Donor LogD (pH = 5.5) 4.740822 
LogD (pH = 7.4) 4.740817  Log P 4.740822 
Molar Refractivity 79.9752 cm3 Polarizability 29.76516 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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