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168267-99-0 molecular structure
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(3-fluoro-4-methylphenyl)boronic acid

ChemBase ID: 10577
Molecular Formular: C7H8BFO2
Molecular Mass: 153.9466232
Monoisotopic Mass: 154.06013812
SMILES and InChIs

SMILES:
c1c(c(cc(c1)B(O)O)F)C
Canonical SMILES:
OB(c1ccc(c(c1)F)C)O
InChI:
InChI=1S/C7H8BFO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3
InChIKey:
WPVBHUUZDFUIJA-UHFFFAOYSA-N

Cite this record

CBID:10577 http://www.chembase.cn/molecule-10577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-fluoro-4-methylphenyl)boronic acid
IUPAC Traditional name
3-fluoro-4-methylphenylboronic acid
Synonyms
3-Fluoro-4-methylphenylboronic acid
3-Fluoro-4-methylbenzeneboronic acid
3-Fluoro-4-methylphenylboronic acid
3-Fluoro-4-methylbenzeneboronic acid
3-Fluoro-4-methylphenylboronic acid
3-Fluoro-p-tolylboronic acid
3-Fluoro-4-methylbenzeneboronic acid
(3-fluoro-4-methylphenyl)boronic acid
3-氟-4-甲基苯硼酸
CAS Number
168267-99-0
MDL Number
MFCD02683115
Beilstein Number
8544594
PubChem SID
24880364
160973884
PubChem CID
2782674

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.714294  H Acceptors
H Donor LogD (pH = 5.5) 2.2462363 
LogD (pH = 7.4) 2.2260427  Log P 2.2465 
Molar Refractivity 35.8611 cm3 Polarizability 14.9845705 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
232-237 °C(lit.) expand Show data source
234°C expand Show data source
234°C 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
97% expand Show data source
98% expand Show data source
Linear Formula
FC6H3(CH3)B(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567426 external link
Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle
Application
Reactant for:
• Regioselective Suzuki coupling1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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