(2-fluoro-5-pentanoylphenyl)boronic acid

• ChemBase ID: 291291
• Molecular Formular: C11H14BFO3
• Molecular Mass: 224.0364632
• Monoisotopic Mass: 224.10200293
• SMILES: CCCCC(=O)c1ccc(F)c(B(O)O)c1
• Canonical SMILES: CCCCC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C11H14BFO3/c1-2-3-4-11(14)8-5-6-10(13)9(7-8)12(15)16/h5-7,15-16H,2-4H2,1H3
• InChIKey: IEVYFHJRPUPPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-pentanoylphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-pentanoylphenylboronic acid
• Synonyms: (2-Fluoro-5-pentanoylphenyl)boronic acid

Database IDs

• CAS Number: 1072951-52-0
• MDL Number: MFCD11504855
• PubChem SID: 180676822
• PubChem CID: 46739128

CALCULATED PROPERTIES

• Acid pKa: 8.075178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5074527
• LogD (pH = 7.4): 2.4257398
• Log P: 2.5086
• Molar Refractivity: 55.0516 cm^3
• Polarizability: 22.479551 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%