(4-{[(4-chloronaphthalen-1-yl)oxy]methyl}phenyl)boronic acid

• ChemBase ID: 142305
• Molecular Formular: C17H14BClO3
• Molecular Mass: 312.55526
• Monoisotopic Mass: 312.07245239
• SMILES: B(c1ccc(cc1)COc1ccc(c2c1cccc2)Cl)(O)O
• Canonical SMILES: OB(c1ccc(cc1)COc1ccc(c2c1cccc2)Cl)O
• InChI: InChI=1S/C17H14BClO3/c19-16-9-10-17(15-4-2-1-3-14(15)16)22-11-12-5-7-13(8-6-12)18(20)21/h1-10,20-21H,11H2
• InChIKey: HFDWDXIYFHVORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(4-chloronaphthalen-1-yl)oxy]methyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{[(4-chloronaphthalen-1-yl)oxy]methyl}phenylboronic acid
• Synonyms: 4-[(4′-Chloro-1-naphthyloxy)methyl]phenylboronic acid; 4-[(4′-氯-1-萘氧基)甲基]苯基硼酸

Database IDs

• CAS Number: 870778-84-0
• MDL Number: MFCD08276763
• PubChem SID: 24883393; 162236535
• PubChem CID: 16217822

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6836553
• LogD (pH = 7.4): 4.6648707
• Log P: 4.6839
• Molar Refractivity: 82.9343 cm^3
• Polarizability: 35.024925 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

Product Information

• Empirical Formula (Hill Notation): C17H14BClO3

DETAILS

Sigma Aldrich - 645656

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