Home > Compound List > Compound details
443895-16-7 molecular structure
click picture or here to close

4-(hydroxymethyl)-N-(3-iodophenyl)benzamide

ChemBase ID: 301112
Molecular Formular: C14H12INO2
Molecular Mass: 353.15505
Monoisotopic Mass: 352.99127663
SMILES and InChIs

SMILES:
c1cc(cc(c1)I)NC(=O)c1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)C(=O)Nc1cccc(c1)I
InChI:
InChI=1S/C14H12INO2/c15-12-2-1-3-13(8-12)16-14(18)11-6-4-10(9-17)5-7-11/h1-8,17H,9H2,(H,16,18)
InChIKey:
UCQSJEOLELIFNA-UHFFFAOYSA-N

Cite this record

CBID:301112 http://www.chembase.cn/molecule-301112.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-N-(3-iodophenyl)benzamide
IUPAC Traditional name
4-(hydroxymethyl)-N-(3-iodophenyl)benzamide
Synonyms
N-(3-Iodophenyl)-4-methoxybenzamide
CAS Number
443895-16-7
MDL Number
MFCD04681248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar H59972 external link Add to cart
Data Source Data ID Price
Alfa Aesar
H59972 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.680192  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 30.474491 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle