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226396-32-3 molecular structure
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(2,3,4-trifluorophenyl)boronic acid

ChemBase ID: 16357
Molecular Formular: C6H4BF3O2
Molecular Mass: 175.9009696
Monoisotopic Mass: 176.02564443
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)B(O)O)F)F)F
Canonical SMILES:
OB(c1ccc(c(c1F)F)F)O
InChI:
InChI=1S/C6H4BF3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,11-12H
InChIKey:
CLGIPVVEERQWSQ-UHFFFAOYSA-N

Cite this record

CBID:16357 http://www.chembase.cn/molecule-16357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,4-trifluorophenyl)boronic acid
IUPAC Traditional name
2,3,4-trifluorophenylboronic acid
Synonyms
2,3,4-Trifluorobenzeneboronic acid
(2,3,4-Trifluorophenyl)boronic acid
2,3,4-Trifluorophenylboronic acid
4,5,6-Trifluorophenylboronic acid
2,3,4-Trifluorophenylboronic acid
2,3,4-Trifluorophenylboronic acid
2,3,4-Trifluorobenzeneboronic acid
2,3,4-三氟苯硼酸
CAS Number
226396-32-3
EC Number
000-000-0
MDL Number
MFCD01863168
PubChem SID
160979664
24874388
PubChem CID
2783280

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.106808  H Acceptors
H Donor LogD (pH = 5.5) 2.0572333 
LogD (pH = 7.4) 1.9807739  Log P 2.0583 
Molar Refractivity 31.2527 cm3 Polarizability 12.923356 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
202-204°C expand Show data source
229-235 °C(lit.) 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
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
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 - 524085 external link
Other Notes
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle
Application
Reactant for:
• Preparation of arylated carbonyl compounds via conjugate addition reaction1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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