{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 141973
• Molecular Formular: C16H19BO4
• Molecular Mass: 286.13066
• Monoisotopic Mass: 286.13763949
• SMILES: B(c1ccccc1COc1ccc(cc1)CCOC)(O)O
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccccc1B(O)O
• InChI: InChI=1S/C16H19BO4/c1-20-11-10-13-6-8-15(9-7-13)21-12-14-4-2-3-5-16(14)17(18)19/h2-9,18-19H,10-12H2,1H3
• InChIKey: AIHKULKLGCOJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 2-[4-(2-methoxyethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 2-[(4′-(2-Methoxyethyl)phenoxy)methyl]phenylboronic acid; 2-[(4′-(2-甲氧基乙基)苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 871126-29-3
• MDL Number: MFCD07784402
• PubChem SID: 24884330; 162236205
• PubChem CID: 16218068

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1580758
• LogD (pH = 7.4): 3.1333785
• Log P: 3.1584
• Molar Refractivity: 78.0014 cm^3
• Polarizability: 31.776936 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-96 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C16H19BO4

DETAILS

Sigma Aldrich - 658065

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