Home > Compound List > Compound details
868662-36-6 molecular structure
click picture or here to close

[6-(trifluoromethyl)pyridin-3-yl]boronic acid

ChemBase ID: 63758
Molecular Formular: C6H5BF3NO2
Molecular Mass: 190.9156096
Monoisotopic Mass: 191.03654347
SMILES and InChIs

SMILES:
c1cc(cnc1C(F)(F)F)B(O)O
Canonical SMILES:
OB(c1ccc(nc1)C(F)(F)F)O
InChI:
InChI=1S/C6H5BF3NO2/c8-6(9,10)5-2-1-4(3-11-5)7(12)13/h1-3,12-13H
InChIKey:
BNTIPMNMTIAWIW-UHFFFAOYSA-N

Cite this record

CBID:63758 http://www.chembase.cn/molecule-63758.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(trifluoromethyl)pyridin-3-yl]boronic acid
IUPAC Traditional name
6-(trifluoromethyl)pyridin-3-ylboronic acid
Synonyms
2-(Trifluoromethyl)pyridin-5-ylboronic acid
2-(Trifluoromethyl)pyridine-5-boronic acid
6-(Trifluoromethyl)pyridine-3-boronic acid
CAS Number
868662-36-6
MDL Number
MFCD07375381
PubChem SID
162029497
PubChem CID
25134278

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.352108  H Acceptors
H Donor LogD (pH = 5.5) 1.6091912 
LogD (pH = 7.4) 1.5640627  Log P 1.6098 
Molar Refractivity 34.0483 cm3 Polarizability 14.023651 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
96% 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