[4-(oxan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 10040
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: c1c(ccc(c1)OC1CCCCO1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)OC1CCCCO1)O
• InChI: InChI=1S/C11H15BO4/c13-12(14)9-4-6-10(7-5-9)16-11-3-1-2-8-15-11/h4-7,11,13-14H,1-3,8H2
• InChIKey: DMGMCZRNMYQQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(oxan-2-yloxy)phenylboronic acid
• Synonyms: (4-((Tetrahydro-2H-pyran-2-yl)oxy)phenyl)boronic acid; 4-(2-Tetrahydropyranyloxy)phenylboronic acid; 4-(2-Tetrahydropyranyloxy)benzeneboronic acid; 4-(2-Tetrahydropyranyloxy)phenylboronic acid; 4-Hydroxyphenylboronic acid THP ether; 4-Hydroxybenzeneboronic acid tetrahydro-2H-pyran-2-yl ether; 4-[(Tetrahydro-2H-pyran-2-yl)oxy]benzeneboronic acid; 4-(2-四氢吡喃氧基)苯硼酸

Database IDs

• CAS Number: 182281-01-2
• MDL Number: MFCD02183525
• PubChem SID: 160973347
• PubChem CID: 5017652

CALCULATED PROPERTIES

• Acid pKa: 8.856823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.08201
• LogD (pH = 7.4): 2.06737
• Log P: 2.0822
• Molar Refractivity: 55.1002 cm^3
• Polarizability: 23.387203 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-123°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%; 98%