{3-bromo-2-[(3-methoxyphenyl)methoxy]-5-methylphenyl}boronic acid

• ChemBase ID: 142058
• Molecular Formular: C15H16BBrO4
• Molecular Mass: 351.00014
• Monoisotopic Mass: 350.03250139
• SMILES: B(c1cc(cc(c1OCc1cccc(c1)OC)Br)C)(O)O
• Canonical SMILES: COc1cccc(c1)COc1c(Br)cc(cc1B(O)O)C
• InChI: InChI=1S/C15H16BBrO4/c1-10-6-13(16(18)19)15(14(17)7-10)21-9-11-4-3-5-12(8-11)20-2/h3-8,18-19H,9H2,1-2H3
• InChIKey: KTEDZUFTBUUJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2-[(3-methoxyphenyl)methoxy]-5-methylphenyl}boronic acid
• IUPAC Traditional name: 3-bromo-2-[(3-methoxyphenyl)methoxy]-5-methylphenylboronic acid
• Synonyms: 3-BROMO-5-METHYL-2-(3'-METHOXYBENZYLOXY)PHENYLBORONIC ACID; 3-Bromo-5-methyl-2-(3′-methoxybenzyloxy)phenylboronic acid; 3-溴-5-甲基-2-(3′-甲氧基苄氧基)苯硼酸

Database IDs

• CAS Number: 849062-23-3
• MDL Number: MFCD06411315
• PubChem SID: 24883031; 162236289
• PubChem CID: 16217766

CALCULATED PROPERTIES

• Acid pKa: 8.352509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.169394
• LogD (pH = 7.4): 4.1243005
• Log P: 4.17
• Molar Refractivity: 80.8065 cm^3
• Polarizability: 32.69543 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-118 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H16BBrO4

DETAILS

Sigma Aldrich - 639478

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle