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247564-71-2 molecular structure
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(2,3,5-trifluorophenyl)boronic acid

ChemBase ID: 94253
Molecular Formular: C6H4BF3O2
Molecular Mass: 175.9009696
Monoisotopic Mass: 176.02564443
SMILES and InChIs

SMILES:
B(c1c(c(cc(c1)F)F)F)(O)O
Canonical SMILES:
Fc1cc(F)c(c(c1)B(O)O)F
InChI:
InChI=1S/C6H4BF3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H
InChIKey:
IRMUMGKQAXLGHK-UHFFFAOYSA-N

Cite this record

CBID:94253 http://www.chembase.cn/molecule-94253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,5-trifluorophenyl)boronic acid
IUPAC Traditional name
2,3,5-trifluorophenylboronic acid
Synonyms
2,3,6-Trifluorophenylboronic acid
2,3,5-Trifluorobenzeneboronic acid
2,3,5-Trifluorophenylboronic acid
2,3,5-TRIFLUOROPHENYLBORONIC ACID
2,3,5-三氟苯硼酸
CAS Number
247564-71-2
247564-73-4
MDL Number
MFCD01863166
PubChem SID
162080908
24874436
PubChem CID
4078843

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8932314  H Acceptors
H Donor LogD (pH = 5.5) 2.056557 
LogD (pH = 7.4) 1.9378111  Log P 2.0583 
Molar Refractivity 31.2527 cm3 Polarizability 12.926348 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
221 °C (dec.)(lit.) expand Show data source
221(dec.)°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95% expand Show data source
98% expand Show data source
Linear Formula
F3C6H2B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 524697 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active compounds:
• Pyrazole-acids to be used as agonists of human orphan GPCR GPR109a1
• Bicyclic pyrazole carboxylic acid derivatives as a niacin receptor agonist2
• 5-Alkyl and 5-aryl-pyrazole-tetrazoles as agonists of human orphan GPCR GPR109a3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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