(3-fluoro-2-methylphenyl)boronic acid

• ChemBase ID: 32799
• Molecular Formular: C7H8BFO2
• Molecular Mass: 153.9466232
• Monoisotopic Mass: 154.06013812
• SMILES: c1(c(c(ccc1)F)C)B(O)O
• Canonical SMILES: OB(c1cccc(c1C)F)O
• InChI: InChI=1S/C7H8BFO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,10-11H,1H3
• InChIKey: NYBIUWJUWTUGFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-2-methylphenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-2-methylphenylboronic acid
• Synonyms: 2-Borono-6-fluorotoluene; 3-Fluoro-2-methylbenzeneboronic acid 98%; 3-Fluoro-2-methylphenylboronic acid; 3-Fluoro-o-tolylboronic acid; 3-Fluoro-2-methylbenzeneboronic acid; 3-Fluoro-2-methylphenylboronic acid; 3-氟-2-甲基苯硼酸

Database IDs

• CAS Number: 163517-61-1
• MDL Number: MFCD07368679
• PubChem SID: 160996106
• PubChem CID: 2783191

CALCULATED PROPERTIES

• Acid pKa: 8.679797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2462146
• LogD (pH = 7.4): 2.2243936
• Log P: 2.2465
• Molar Refractivity: 35.8611 cm^3
• Polarizability: 14.984986 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C; 142-144°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 98%