(2-fluoro-3-methoxyphenyl)boronic acid

• ChemBase ID: 10554
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: c1cc(c(c(c1)B(O)O)F)OC
• Canonical SMILES: COc1cccc(c1F)B(O)O
• InChI: InChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,10-11H,1H3
• InChIKey: JCKZNMSBFBPDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-3-methoxyphenylboronic acid
• Synonyms: 2-Fluoro-3-methoxybenzeneboronic acid; 2-Fluoro-3-methoxyphenylboronic acid; 2-Fluoro-3-methoxybenzeneboronic acid; 2-Fluoro-3-methoxyphenylboronic acid; 2-Fluoro-3-methoxyphenylboronic acid; 2-氟-3-甲氧基苯硼酸

Database IDs

• CAS Number: 352303-67-4
• EC Number: 000-000-0
• MDL Number: MFCD02094728
• Beilstein Number: 9191510
• PubChem SID: 24881492; 160973861
• PubChem CID: 4985744

CALCULATED PROPERTIES

• Acid pKa: 8.114373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5255517
• LogD (pH = 7.4): 1.4503028
• Log P: 1.5266
• Molar Refractivity: 37.2831 cm^3
• Polarizability: 15.785165 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-122 °C(lit.); 117-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(OCH3)B(OH)2

DETAILS

Sigma Aldrich - 594253

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Regioselective Suzuki coupling1
• Preparation of inhibitors of 17β-hydroxysteroid dehydrogenase type 12
• Preparation of boronic esters3