[2-(4-fluorophenyl)cyclopropyl]boronic acid

• ChemBase ID: 800584
• Molecular Formular: C9H10BFO2
• Molecular Mass: 179.9839032
• Monoisotopic Mass: 180.07578818
• SMILES: B(O)(O)C1C(C1)c1ccc(cc1)F
• Canonical SMILES: OB(C1CC1c1ccc(cc1)F)O
• InChI: InChI=1S/C9H10BFO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9,12-13H,5H2
• InChIKey: ORGNHWYTUITVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenyl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)cyclopropylboronic acid
• Synonyms: TRANS-2-(4-FLUOROPHENYL)CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2393193
• Log P: 2.2561
• Molar Refractivity: 42.6721 cm^3
• Polarizability: 17.945713 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.80209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2558846

PROPERTIES

Product Information

• Purity: 98%