Home > Compound List > Compound details
639811-17-9 molecular structure
click picture or here to close

N-(2,6-difluorophenyl)-4-fluorobenzamide

ChemBase ID: 299958
Molecular Formular: C13H8F3NO
Molecular Mass: 251.2039296
Monoisotopic Mass: 251.05579854
SMILES and InChIs

SMILES:
c1cc(c(c(c1)F)NC(=O)c1ccc(cc1)F)F
Canonical SMILES:
O=C(c1ccc(cc1)F)Nc1c(F)cccc1F
InChI:
InChI=1S/C13H8F3NO/c14-9-6-4-8(5-7-9)13(18)17-12-10(15)2-1-3-11(12)16/h1-7H,(H,17,18)
InChIKey:
YHNJQXYUMPKRMT-UHFFFAOYSA-N

Cite this record

CBID:299958 http://www.chembase.cn/molecule-299958.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,6-difluorophenyl)-4-fluorobenzamide
IUPAC Traditional name
N-(2,6-difluorophenyl)-4-fluorobenzamide
Synonyms
N-(2,6-Difluorophenyl)-4-fluorobenzamide
CAS Number
639811-17-9
MDL Number
MFCD04309794
PubChem SID
180685489
PubChem CID
25465663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H58140 external link Add to cart Please log in.
Data Source Data ID
PubChem 25465663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.320044  H Acceptors
H Donor LogD (pH = 5.5) 3.49323 
LogD (pH = 7.4) 3.4927406  Log P 3.4932365 
Molar Refractivity 62.2407 cm3 Polarizability 22.079027 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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