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

• ChemBase ID: 141366
• Molecular Formular: C17H15BO3
• Molecular Mass: 278.1102
• Monoisotopic Mass: 278.11142474
• SMILES: B(c1cccc(c1)COc1cccc2c1cccc2)(O)O
• Canonical SMILES: OB(c1cccc(c1)COc1cccc2c1cccc2)O
• InChI: InChI=1S/C17H15BO3/c19-18(20)15-8-3-5-13(11-15)12-21-17-10-4-7-14-6-1-2-9-16(14)17/h1-11,19-20H,12H2
• InChIKey: SBVPZHOJJDYHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(naphthalen-1-yloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(naphthalen-1-yloxy)methyl]phenylboronic acid
• Synonyms: 3-[(1-Naphthyloxy)methyl]phenylboronic acid; 3-[(1-萘氧基)甲基]苯硼酸

Database IDs

• CAS Number: 1218790-91-0
• MDL Number: MFCD11045467
• PubChem SID: 162235600
• PubChem CID: 46739738

CALCULATED PROPERTIES

• Acid pKa: 8.722522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1656413
• LogD (pH = 7.4): 4.145818
• Log P: 4.1659
• Molar Refractivity: 78.1295 cm^3
• Polarizability: 33.213108 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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

• Purity: 90%
• Empirical Formula (Hill Notation): C17H15BO3

DETAILS

Sigma Aldrich - 698563

Application
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle