(4-fluoro-2-methylphenyl)boronic acid

• ChemBase ID: 32862
• Molecular Formular: C7H8BFO2
• Molecular Mass: 153.9466232
• Monoisotopic Mass: 154.06013812
• SMILES: c1c(cc(c(c1)B(O)O)C)F
• Canonical SMILES: Fc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C7H8BFO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,10-11H,1H3
• InChIKey: IQMLIVUHMSIOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-2-methylphenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-2-methylphenylboronic acid
• Synonyms: 2-Methyl-4-fluorophenylboronic acid; 4-Fluoro-2-methylphenylboronic acid; 4-Fluoro-2-methylbenzeneboronic acid 98%; 4-Fluoro-2-methylphenylboronic acid; 4-Fluoro-2-methylphenylboronic acid; 4-Fluoro-o-tolylboronic acid; 4-Fluoro-2-methylbenzeneboronic acid; 4-氟-2-甲基苯硼酸

Database IDs

• CAS Number: 139911-29-8
• EC Number: 000-000-0
• MDL Number: MFCD02093072
• PubChem SID: 24880250; 160996169
• PubChem CID: 2734665

CALCULATED PROPERTIES

• Acid pKa: 8.858851
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.246311
• LogD (pH = 7.4): 2.2317376
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.982978 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-196 °C(lit.); 191-196°C; 199-201°C; 199-201°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: 98%
• Linear Formula: FC6H3(CH3)B(OH)2

DETAILS

Sigma Aldrich - 565652

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Tandem palladium-catalyzed Suzuki cross-coupling and cyclization reactions1
• Suzuki-Miyaura reactions2,3