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304668-39-1 molecular structure
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4-(hydroxymethyl)-N-(4-iodophenyl)benzamide

ChemBase ID: 300698
Molecular Formular: C14H12INO2
Molecular Mass: 353.15505
Monoisotopic Mass: 352.99127663
SMILES and InChIs

SMILES:
c1cc(ccc1CO)C(=O)Nc1ccc(cc1)I
Canonical SMILES:
OCc1ccc(cc1)C(=O)Nc1ccc(cc1)I
InChI:
InChI=1S/C14H12INO2/c15-12-5-7-13(8-6-12)16-14(18)11-3-1-10(9-17)2-4-11/h1-8,17H,9H2,(H,16,18)
InChIKey:
KRNADOFTKCVGTE-UHFFFAOYSA-N

Cite this record

CBID:300698 http://www.chembase.cn/molecule-300698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-N-(4-iodophenyl)benzamide
IUPAC Traditional name
4-(hydroxymethyl)-N-(4-iodophenyl)benzamide
Synonyms
N-(4-Iodophenyl)-4-methoxybenzamide
CAS Number
304668-39-1
MDL Number
MFCD00507486

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.851782  H Acceptors
H Donor LogD (pH = 5.5) 3.2267253 
LogD (pH = 7.4) 3.226725  Log P 3.2267253 
Molar Refractivity 81.7699 cm3 Polarizability 30.474167 Å3
Polar Surface Area 49.33 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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