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153254-09-2 molecular structure
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[2,4-bis(trifluoromethyl)phenyl]boronic acid

ChemBase ID: 9525
Molecular Formular: C8H5BF6O2
Molecular Mass: 257.9255192
Monoisotopic Mass: 258.02867912
SMILES and InChIs

SMILES:
c1c(cc(c(c1)B(O)O)C(F)(F)F)C(F)(F)F
Canonical SMILES:
OB(c1ccc(cc1C(F)(F)F)C(F)(F)F)O
InChI:
InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15/h1-3,16-17H
InChIKey:
WLYPBMBWKYALCG-UHFFFAOYSA-N

Cite this record

CBID:9525 http://www.chembase.cn/molecule-9525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2,4-bis(trifluoromethyl)phenyl]boronic acid
IUPAC Traditional name
2,4-bis(trifluoromethyl)phenylboronic acid
Synonyms
2,4-Bis(trifluoromethyl)benzeneboronic acid
2,4-Bis(trifluoromethyl)benzeneboronic acid 98%
2,4-Bis(trifluoromethyl)phenylboronic acid
2,4-Bis(trifluoromethyl)benzeneboronic acid
2,4-Bis(trifluoromethyl)phenylboronic acid
(2,4-Ditrifluoromethylphenyl)boronic acid
2,4-Bis(trifluoromethyl)benzeneboronic acid
2,4-Di(trifluoromethyl)benzeneboronic acid
2,4-Bis(trifluoromethyl)phenylboronic acid
2,4-双(三氟甲基)苯硼酸
CAS Number
153254-09-2
EC Number
000-000-0
MDL Number
MFCD01631349
PubChem SID
24885790
160972832
PubChem CID
2782667

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.364525  H Acceptors
H Donor LogD (pH = 5.5) 3.4048104 
LogD (pH = 7.4) 3.3608878  Log P 3.4054 
Molar Refractivity 42.5509 cm3 Polarizability 16.471992 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-117 °C expand Show data source
148-150°C expand Show data source
Storage Warning
Corrosive 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
TSCA Listed
false expand Show data source
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
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H5BF6O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 683965 external link
Packaging
1 g in glass bottle
Application
Reactant for preparation of:
• Pyrrolo[2,3-d]pyrimidin-4-ones as corticotropin-releasing factor 1 receptor antagonists with a carbonyl-based hydrogen bonding acceptor1
• Biaryl pyrazole carboxamides as sodium channel blockers for treatment of neuropathic pain2
• Biphenylketones as dual modulators of inflammation and bone loss3
• (Biphenylyl)pyrazolecarboxamides and their voltage-gated sodium channel Nav1.7 blocking structure-activity relationship4
• N-hydroxyalkyl biphenylsulfonamides as inhibitors of bone resorption5
• 1,3,6,8a-tetraazaacenaphthylene derivatives and study of their activity as corticotropin-releasing factor-1 antagonists6
• Blue luminescent iridium phenylpyridine complexes7

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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