(5-fluoro-2-methoxyphenyl)boronic acid

• ChemBase ID: 19130
• Molecular Formular: C7H8BFO3
• Molecular Mass: 169.9460232
• Monoisotopic Mass: 170.05505274
• SMILES: Fc1cc(B(O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1B(O)O)F
• InChI: InChI=1S/C7H8BFO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
• InChIKey: CCQKIRUMTHHPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-fluoro-2-methoxyphenylboronic acid
• Synonyms: 5-Fluoro-2-methoxyphenylboronic acid; 2-Borono-4-fluoroanisole; 5-Fluoro-2-methoxybenzeneboronic acid; 2-Methoxy-5-fluorophenylboronic acid; 5-Fluoro-2-methoxyphenylboronic acid; (5-fluoro-2-methoxyphenyl)boronic acid; 5-Fluoro-2-methoxyphenylboronic acid; 5-Fluoro-2-methoxybenzeneboronic acid; (5-fluoro-2-methoxyphenyl)boranediol; 5-氟-2-甲氧基苯硼酸

Database IDs

• CAS Number: 179897-94-0
• MDL Number: MFCD01863526
• PubChem SID: 160982437; 24871901
• PubChem CID: 2782673

CALCULATED PROPERTIES

• Acid pKa: 8.247727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5258286
• LogD (pH = 7.4): 1.469218
• Log P: 1.5266
• Molar Refractivity: 37.2831 cm^3
• Polarizability: 15.784723 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-153 °C(lit.); 152 - 153°C; 152-158°C
• Flash Point: >110°C
• Hydrophobicity(logP): 1.797

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• 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: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; 95%; 98%
• Linear Formula: FC6H3(OCH3)B(OH)2

DETAILS

Sigma Aldrich - 483540

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Suzuki couplings1,2
• Copper catalyzed arylation3