(3-fluoro-4-methylphenyl)boronic acid

• ChemBase ID: 10577
• Molecular Formular: C7H8BFO2
• Molecular Mass: 153.9466232
• Monoisotopic Mass: 154.06013812
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-methylphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-4-methylphenylboronic acid
• Synonyms: (3-fluoro-4-methylphenyl)boronic acid; 3-Fluoro-4-methylbenzeneboronic acid; 3-Fluoro-4-methylphenylboronic acid; 3-Fluoro-4-methylbenzeneboronic acid; 3-Fluoro-4-methylphenylboronic acid; 3-Fluoro-4-methylphenylboronic acid; 3-Fluoro-p-tolylboronic acid; 3-Fluoro-4-methylbenzeneboronic acid; 3-氟-4-甲基苯硼酸

Database IDs

• CAS Number: 168267-99-0
• MDL Number: MFCD02683115
• Beilstein Number: 8544594
• PubChem SID: 24880364; 160973884
• PubChem CID: 2782674

CALCULATED PROPERTIES

• Acid pKa: 8.714294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2462363
• LogD (pH = 7.4): 2.2260427
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.9845705 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-237 °C(lit.); 234°C; 234°C

Safety Information

• Storage Warning: IRRITANT; 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: 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(CH3)B(OH)2

DETAILS

Sigma Aldrich - 567426

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle
Application
Reactant for:
• Regioselective Suzuki coupling1,2