[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 99378
• Molecular Formular: C7H5BF4O3
• Molecular Mass: 223.9174128
• Monoisotopic Mass: 224.0267873
• SMILES: B(c1c(ccc(c1)OC(F)(F)F)F)(O)O
• Canonical SMILES: OB(c1cc(ccc1F)OC(F)(F)F)O
• InChI: InChI=1S/C7H5BF4O3/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
• InChIKey: NGTLLTDDJHXHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethoxy)phenylboronic acid
• Synonyms: 3-Borono-alpha,alpha,alpha,4-tetrafluoroanisole; 2-Fluoro-5-(trifluoromethoxy)benzeneboronic acid 97%; (2-Fluoro-5-(trifluoromethoxy)phenyl)boronic acid; 2-Fluoro-5-(trifluoromethoxy)benzeneboronic acid; 2-氟-5-(三氟甲氧基)苯硼酸

Database IDs

• CAS Number: 881402-22-8
• MDL Number: MFCD09027234
• PubChem SID: 162085646
• PubChem CID: 44717610

CALCULATED PROPERTIES

• Acid pKa: 8.06569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4606273
• LogD (pH = 7.4): 3.377275
• Log P: 3.4618
• Molar Refractivity: 33.8902 cm^3
• Polarizability: 15.519225 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 95+%; 97%