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144025-03-6 molecular structure
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(2,4-difluorophenyl)boronic acid

ChemBase ID: 9373
Molecular Formular: C6H5BF2O2
Molecular Mass: 157.9105064
Monoisotopic Mass: 158.03506624
SMILES and InChIs

SMILES:
c1c(cc(c(c1)B(O)O)F)F
Canonical SMILES:
Fc1ccc(c(c1)F)B(O)O
InChI:
InChI=1S/C6H5BF2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
InChIKey:
QQLRSCZSKQTFGY-UHFFFAOYSA-N

Cite this record

CBID:9373 http://www.chembase.cn/molecule-9373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-difluorophenyl)boronic acid
IUPAC Traditional name
2,4-difluorophenylboronic acid
Synonyms
(2,4-difluorophenyl)boronic acid
2,4-Difluorobenzeneboronic acid
2,4-Difluorophenylboronic acid
2,4-Difluorobenzeneboronic acid
2,4-Difluorophenylboronic acid
2,4-Difluorophenylboronic acid
2,4-Difluorobenzeneboronic acid
2,4-二氟苯硼酸
CAS Number
144025-03-6
EC Number
000-000-0
MDL Number
MFCD01318998
Beilstein Number
8616257
PubChem SID
24870243
160972680
PubChem CID
2734334

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.231424  H Acceptors
H Donor LogD (pH = 5.5) 1.917999 
LogD (pH = 7.4) 1.8593653  Log P 1.9188 
Molar Refractivity 31.0363 cm3 Polarizability 13.037794 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
247-250 °C(lit.) expand Show data source
247-250°C expand Show data source
247-250°C expand Show data source
249 - 250°C expand Show data source
Hydrophobicity(logP)
1.881 expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon 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
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 465070 external link
Application
Widely used in Suzuki coupling.6,7
Reactant involved in:
• End group capping1
• Suzuki-Miyaura cross-coupling reactions2,3
• Phosphorescent sensor for biologically mobile zinc4 and blue green phosphorescent OLEDs5,5
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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