{4-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid

• ChemBase ID: 139684
• Molecular Formular: C17H15BO3
• Molecular Mass: 278.1102
• Monoisotopic Mass: 278.11142474
• SMILES: B(c1ccc(cc1)COc1cccc2c1cccc2)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COc1cccc2c1cccc2)O
• InChI: InChI=1S/C17H15BO3/c19-18(20)15-10-8-13(9-11-15)12-21-17-7-3-5-14-4-1-2-6-16(14)17/h1-11,19-20H,12H2
• InChIKey: ZYQMTIWKJLAEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(naphthalen-1-yloxy)methyl]phenylboronic acid
• Synonyms: 4-[(1-Naphthyloxy)methyl]phenylboronic acid; 4-[(1-萘氧基)甲基]苯硼酸

Database IDs

• CAS Number: 871125-78-9
• MDL Number: MFCD08276787
• PubChem SID: 162233932; 24884295
• PubChem CID: 16218056

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.165655
• LogD (pH = 7.4): 4.146871
• Log P: 4.1659
• Molar Refractivity: 78.1295 cm^3
• Polarizability: 33.213043 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-220 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C17H15BO3

DETAILS

Sigma Aldrich - 657522

Other Notes
Contains varying amounts of anhydride
Packaging
2 g in glass bottle