(2-fluoro-5-methylphenyl)boronic acid

• ChemBase ID: 32744
• Molecular Formular: C7H8BFO2
• Molecular Mass: 153.9466232
• Monoisotopic Mass: 154.06013812
• SMILES: c1(c(ccc(c1)C)F)B(O)O
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H8BFO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
• InChIKey: ZLODKAZZRDLUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-methylphenylboronic acid
• Synonyms: 2-Fluoro-5-methylphenylboronic acid; 2-Fluoro-5-methylphenylboronic acid; 2-Fluoro-5-methylbenzeneboronic acid 95%; 2-Fluoro-5-methylphenylboronic acid; 6-Fluoro-m-tolylboronic acid; 2-Fluoro-5-methylbenzeneboronic acid; 2-Fluoro-5-methylbenzeneboronic acid; 2-氟-5-甲基苯硼酸

Database IDs

• CAS Number: 166328-16-1
• MDL Number: MFCD03428512
• PubChem SID: 160996051; 24880365
• PubChem CID: 10351884

CALCULATED PROPERTIES

• Acid pKa: 8.209972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2456586
• LogD (pH = 7.4): 2.1842604
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.98453 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C(lit.); 77-82°C; 78-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: ≥95%; 95%; 95+%; 98%
• Linear Formula: FC6H3(CH3)B(OH)2

DETAILS

Sigma Aldrich - 567434

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle