Home > Compound List > Compound details
652-31-3 molecular structure
click picture or here to close

pentafluorobenzamide

ChemBase ID: 6754
Molecular Formular: C7H2F5NO
Molecular Mass: 211.088896
Monoisotopic Mass: 211.00565479
SMILES and InChIs

SMILES:
C(=O)(c1c(c(c(c(c1F)F)F)F)F)N
Canonical SMILES:
Fc1c(F)c(C(=O)N)c(c(c1F)F)F
InChI:
InChI=1S/C7H2F5NO/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H2,13,14)
InChIKey:
WPWWHXPRJFDTTJ-UHFFFAOYSA-N

Cite this record

CBID:6754 http://www.chembase.cn/molecule-6754.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorobenzamide
IUPAC Traditional name
2,3,4,5,6-pentafluorobenzamide
Synonyms
2,3,4,5,6-Pentafluorobenzamide
Pentafluorobenzamide 99%
2,3,4,5,6-Pentafluorobenzamide
2,3,4,5,6-五氟苯甲酰胺
CAS Number
652-31-3
EC Number
211-488-1
MDL Number
MFCD00007971
PubChem SID
160970061
PubChem CID
69547

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.252423  H Acceptors
H Donor LogD (pH = 5.5) 1.5374026 
LogD (pH = 7.4) 1.5379392  Log P 1.5373958 
Molar Refractivity 36.2184 cm3 Polarizability 12.581064 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-149 °C(lit.) expand Show data source
146-149°C expand Show data source
150°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
C6F5CONH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 103756 external link
Packaging
5 g in glass bottle

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