{3-[4-(2-methoxyethyl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142491
• Molecular Formular: C16H19BO4
• Molecular Mass: 286.13066
• Monoisotopic Mass: 286.13763949
• SMILES: B(c1cccc(c1)COc1ccc(cc1)CCOC)(O)O
• Canonical SMILES: COCCc1ccc(cc1)OCc1cccc(c1)B(O)O
• InChI: InChI=1S/C16H19BO4/c1-20-10-9-13-5-7-16(8-6-13)21-12-14-3-2-4-15(11-14)17(18)19/h2-8,11,18-19H,9-10,12H2,1H3
• InChIKey: RABCYEGFKLWONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(2-methoxyethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[4-(2-methoxyethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 3-[(4′-(2-Methoxyethyl)phenoxy)methyl]phenylboronic acid; 3-[(4′-(2-甲氧基乙基)苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 871126-26-0
• MDL Number: MFCD07784393
• PubChem SID: 24884293; 162236720
• PubChem CID: 16218054

CALCULATED PROPERTIES

• Acid pKa: 8.722522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1581414
• LogD (pH = 7.4): 3.138318
• Log P: 3.1584
• Molar Refractivity: 78.0014 cm^3
• Polarizability: 31.776493 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-104 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C16H19BO4

DETAILS

Sigma Aldrich - 657506

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