(5-ethyl-2-fluorophenyl)boronic acid

• ChemBase ID: 291165
• Molecular Formular: C8H10BFO2
• Molecular Mass: 167.9732032
• Monoisotopic Mass: 168.07578818
• SMILES: Fc1ccc(CC)cc1B(O)O
• Canonical SMILES: CCc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C8H10BFO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5,11-12H,2H2,1H3
• InChIKey: RNRZJTDDHBOEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethyl-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-ethyl-2-fluorophenylboronic acid
• Synonyms: (5-Ethyl-2-fluorophenyl)boronic acid

Database IDs

• CAS Number: 900175-03-3
• MDL Number: MFCD18783131
• PubChem SID: 180676696
• PubChem CID: 53216556

CALCULATED PROPERTIES

• Acid pKa: 8.205633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6419501
• LogD (pH = 7.4): 2.5799782
• Log P: 2.6428
• Molar Refractivity: 40.4621 cm^3
• Polarizability: 16.81421 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%