[3-(cyclopentyloxy)phenyl]boronic acid

• ChemBase ID: 261183
• Molecular Formular: C11H15BO3
• Molecular Mass: 206.046
• Monoisotopic Mass: 206.11142474
• SMILES: B(c1cc(OC2CCCC2)ccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)OC1CCCC1)O
• InChI: InChI=1S/C11H15BO3/c13-12(14)9-4-3-7-11(8-9)15-10-5-1-2-6-10/h3-4,7-8,10,13-14H,1-2,5-6H2
• InChIKey: CGJBKPGDQSBMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopentyloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopentyloxy)phenylboronic acid
• Synonyms: [3-(cyclopentyloxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD11103730
• PubChem SID: 164317093
• PubChem CID: 43145320

CALCULATED PROPERTIES

• Acid pKa: 8.654499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5755975
• LogD (pH = 7.4): 2.5525029
• Log P: 2.5759
• Molar Refractivity: 53.4799 cm^3
• Polarizability: 22.686098 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%