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444077-77-4 molecular structure
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N-(3-iodophenyl)-3-methylbenzamide

ChemBase ID: 300601
Molecular Formular: C14H12INO
Molecular Mass: 337.15565
Monoisotopic Mass: 336.99636201
SMILES and InChIs

SMILES:
Cc1cccc(c1)C(=O)Nc1cccc(c1)I
Canonical SMILES:
Ic1cccc(c1)NC(=O)c1cccc(c1)C
InChI:
InChI=1S/C14H12INO/c1-10-4-2-5-11(8-10)14(17)16-13-7-3-6-12(15)9-13/h2-9H,1H3,(H,16,17)
InChIKey:
LAPZIDADZWBLKI-UHFFFAOYSA-N

Cite this record

CBID:300601 http://www.chembase.cn/molecule-300601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-iodophenyl)-3-methylbenzamide
IUPAC Traditional name
N-(3-iodophenyl)-3-methylbenzamide
Synonyms
N-(3-Iodophenyl)-3-methylbenzamide
CAS Number
444077-77-4
MDL Number
MFCD02904177

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.958064  H Acceptors
H Donor LogD (pH = 5.5) 4.5074964 
LogD (pH = 7.4) 4.5074964  Log P 4.5074964 
Molar Refractivity 79.9952 cm3 Polarizability 29.725729 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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