(4-fluoro-2-formylphenyl)boronic acid

• ChemBase ID: 802027
• Molecular Formular: C7H6BFO3
• Molecular Mass: 167.9301432
• Monoisotopic Mass: 168.03940267
• SMILES: B(O)(O)c1c(cc(cc1)F)C=O
• Canonical SMILES: O=Cc1cc(F)ccc1B(O)O
• InChI: InChI=1S/C7H6BFO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-4,11-12H
• InChIKey: QWUBOCQWTPCPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-2-formylphenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-2-formylphenylboronic acid
• Synonyms: (4-FLUORO-2-FORMYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 825644-26-6

CALCULATED PROPERTIES

• Acid pKa: 8.404599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4542623
• LogD (pH = 7.4): 1.4140313
• Log P: 1.4548
• Molar Refractivity: 37.4039 cm^3
• Polarizability: 15.177598 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%