[2-(benzyloxy)-3-bromo-5-methylphenyl]boronic acid

• ChemBase ID: 141996
• Molecular Formular: C14H14BBrO3
• Molecular Mass: 320.97416
• Monoisotopic Mass: 320.02193671
• SMILES: B(c1cc(cc(c1OCc1ccccc1)Br)C)(O)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H14BBrO3/c1-10-7-12(15(17)18)14(13(16)8-10)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3
• InChIKey: ZHTKJZVSGFSMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-3-bromo-5-methylphenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-3-bromo-5-methylphenylboronic acid
• Synonyms: 2-Benzyloxy-3-bromo-5-methylphenylboronic acid; 2-BENZYLOXY-3-BROMO-5-METHYLPHENYLBORONIC ACID; 2-苄氧基-3-溴-5-甲基苯硼酸

Database IDs

• CAS Number: 870777-20-1
• MDL Number: MFCD06200723
• PubChem SID: 24883028; 162236228
• PubChem CID: 16217763

CALCULATED PROPERTIES

• Acid pKa: 8.35251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.422094
• LogD (pH = 7.4): 4.3770003
• Log P: 4.4227
• Molar Refractivity: 74.3433 cm^3
• Polarizability: 30.145212 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2OC6H2(Br)(CH3)B(OH)2

DETAILS

Sigma Aldrich - 639435

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