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

• ChemBase ID: 141331
• Molecular Formular: C17H15BO3
• Molecular Mass: 278.1102
• Monoisotopic Mass: 278.11142474
• SMILES: B(c1ccccc1COc1cccc2c1cccc2)(O)O
• Canonical SMILES: OB(c1ccccc1COc1cccc2c1cccc2)O
• InChI: InChI=1S/C17H15BO3/c19-18(20)16-10-4-2-7-14(16)12-21-17-11-5-8-13-6-1-3-9-15(13)17/h1-11,19-20H,12H2
• InChIKey: QXLULGNNNOYHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[(naphthalen-1-yloxy)methyl]phenylboronic acid
• Synonyms: 2-[(1-Naphthyloxy)methyl]phenylboronic acid; 2-[(1-萘氧基)甲基]苯硼酸

Database IDs

• CAS Number: 1072951-77-9
• MDL Number: MFCD08276831
• PubChem SID: 162235565; 24884568
• PubChem CID: 16218138

CALCULATED PROPERTIES

• Acid pKa: 8.624529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.165576
• LogD (pH = 7.4): 4.1408787
• Log P: 4.1659
• Molar Refractivity: 78.1295 cm^3
• Polarizability: 33.21357 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-179 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C17H15BO3

DETAILS

Sigma Aldrich - 662062

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle