(4-cyclopropoxyphenyl)boronic acid

• ChemBase ID: 291047
• Molecular Formular: C9H11BO3
• Molecular Mass: 177.99284
• Monoisotopic Mass: 178.08012461
• SMILES: OB(c1ccc(OC2CC2)cc1)O
• Canonical SMILES: OB(c1ccc(cc1)OC1CC1)O
• InChI: InChI=1S/C9H11BO3/c11-10(12)7-1-3-8(4-2-7)13-9-5-6-9/h1-4,9,11-12H,5-6H2
• InChIKey: IZOOGQYKHWNGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclopropoxyphenyl)boronic acid
• IUPAC Traditional name: 4-cyclopropoxyphenylboronic acid
• Synonyms: (4-Cyclopropoxyphenyl)boronic acid

Database IDs

• CAS Number: 871829-90-2
• PubChem SID: 180676578
• PubChem CID: 53216708

CALCULATED PROPERTIES

• Acid pKa: 8.876766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7831186
• LogD (pH = 7.4): 1.7691247
• Log P: 1.7833
• Molar Refractivity: 44.2779 cm^3
• Polarizability: 19.004652 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%