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139911-27-6 molecular structure
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(4-fluoro-3-methylphenyl)boronic acid

ChemBase ID: 32867
Molecular Formular: C7H8BFO2
Molecular Mass: 153.9466232
Monoisotopic Mass: 154.06013812
SMILES and InChIs

SMILES:
c1(cc(c(cc1)F)C)B(O)O
Canonical SMILES:
OB(c1ccc(c(c1)C)F)O
InChI:
InChI=1S/C7H8BFO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3
InChIKey:
JCIJCHSRVPSOML-UHFFFAOYSA-N

Cite this record

CBID:32867 http://www.chembase.cn/molecule-32867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-fluoro-3-methylphenyl)boronic acid
IUPAC Traditional name
4-fluoro-3-methylphenylboronic acid
Synonyms
3-Methyl-4-fluorophenylboronic acid
4-Fluoro-3-methylphenylboronic acid
4-Fluoro-m-tolylboronic acid
4-Fluoro-3-methylbenzeneboronic acid
(4-fluoro-3-methylphenyl)boronic acid
3-Methyl-4-fluorophenylboronic acid
4-Fluoro-3-methylbenzeneboronic acid
4-Fluoro-3-methylphenylboronic acid
4-Fluoro-3-methylphenylboronic acid
5-Borono-2-fluorotoluene
4-Fluoro-3-methylbenzeneboronic acid
4-氟-3-甲基苯硼酸
CAS Number
139911-27-6
EC Number
000-000-0
MDL Number
MFCD01863527
Beilstein Number
7474834
PubChem SID
160996174
24871902
PubChem CID
2774580

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.811688  H Acceptors
H Donor LogD (pH = 5.5) 2.2462893 
LogD (pH = 7.4) 2.230076  Log P 2.2465 
Molar Refractivity 35.8611 cm3 Polarizability 14.983645 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
208-211°C expand Show data source
208-211°C expand Show data source
212-214°C expand Show data source
212-217 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
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
98% expand Show data source
Linear Formula
FC6H3(CH3)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 483567 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Preparation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase1
• Stereoselective desymmetrizing rhodium-catalyzed allylic arylation2
• Solvent free catalytic C-H functionalization reactions3
• Homocoupling reactions4
• Suzuki-Miyaura cross-coupling and Heck reactions under air5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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