Home > Compound List > Compound details
88978-20-5 molecular structure
click picture or here to close

[3-(trifluoroacetamido)phenyl]boronic acid

ChemBase ID: 98076
Molecular Formular: C8H7BF3NO3
Molecular Mass: 232.9522896
Monoisotopic Mass: 233.04710815
SMILES and InChIs

SMILES:
B(c1cc(ccc1)NC(=O)C(F)(F)F)(O)O
Canonical SMILES:
O=C(C(F)(F)F)Nc1cccc(c1)B(O)O
InChI:
InChI=1S/C8H7BF3NO3/c10-8(11,12)7(14)13-6-3-1-2-5(4-6)9(15)16/h1-4,15-16H,(H,13,14)
InChIKey:
NCOITLDGNKHMSB-UHFFFAOYSA-N

Cite this record

CBID:98076 http://www.chembase.cn/molecule-98076.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(trifluoroacetamido)phenyl]boronic acid
IUPAC Traditional name
3-(trifluoroacetamido)phenylboronic acid
Synonyms
3-(2,2,2-Trifluroacetamido)benzeneboronic acid 98%
3-(2,2,2-Trifluoroacetamido)benzeneboronic acid
3-(2,2,2-三氟乙酰氨基)苯硼酸
CAS Number
88978-20-5
MDL Number
MFCD08235083
PubChem SID
162084542
PubChem CID
44717592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.672176  H Acceptors
H Donor LogD (pH = 5.5) 2.0763097 
LogD (pH = 7.4) 2.0541089  Log P 2.0766 
Molar Refractivity 46.4767 cm3 Polarizability 17.959116 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
290-293°C expand Show data source
290-293°C expand Show data source
Storage Warning
Irritant/Keep Cold 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-P501A expand Show data source
Purity
98% 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