Home > Compound List > Compound details
168267-41-2 molecular structure
click picture or here to close

(3,4-difluorophenyl)boronic acid

ChemBase ID: 9374
Molecular Formular: C6H5BF2O2
Molecular Mass: 157.9105064
Monoisotopic Mass: 158.03506624
SMILES and InChIs

SMILES:
c1c(c(cc(c1)B(O)O)F)F
Canonical SMILES:
OB(c1ccc(c(c1)F)F)O
InChI:
InChI=1S/C6H5BF2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
InChIKey:
RMGYQBHKEWWTOY-UHFFFAOYSA-N

Cite this record

CBID:9374 http://www.chembase.cn/molecule-9374.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4-difluorophenyl)boronic acid
IUPAC Traditional name
3,4-difluorophenylboronic acid
Synonyms
3,4-Difluorobenzeneboronic acid
3,4-Difluorophenylboronic acid
3,4-Difluorophenylboronic acid
3,4-Difluorobenzeneboronic acid
(3,4-difluorophenyl)boronic acid
3,4-Difluorophenylboronic acid
3,4-Difluorobenzeneboronic acid
3,4-二氟苯硼酸
CAS Number
168267-41-2
EC Number
000-000-0
MDL Number
MFCD00807405
Beilstein Number
7369788
PubChem SID
160972681
24870244
PubChem CID
2734337

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.639708  H Acceptors
H Donor LogD (pH = 5.5) 1.918487 
LogD (pH = 7.4) 1.8946145  Log P 1.9188 
Molar Refractivity 31.0363 cm3 Polarizability 13.034151 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
>300°C expand Show data source
305 - 310°C expand Show data source
305-310 °C(lit.) expand Show data source
305-310°C expand Show data source
Hydrophobicity(logP)
1.811 expand Show data source
Storage Warning
Irritant/Store under Argon/Keep Cold 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
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 - 465089 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant involved in:
• Suzuki cross-coupling reactions with aryl and heteroaryl halides1,2
• Oxo directing Liebeskind-Srogl cross-coupling reactions with gem-dihaloolefin-type α-oxo ketene dithioacetals3
• Substitution reactions with enyne acetates and carbonates4

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