[4-(benzyloxy)-3-methylphenyl]boronic acid

• ChemBase ID: 32827
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: c1(cc(c(cc1)OCc1ccccc1)C)B(O)O
• Canonical SMILES: Cc1cc(ccc1OCc1ccccc1)B(O)O
• InChI: InChI=1S/C14H15BO3/c1-11-9-13(15(16)17)7-8-14(11)18-10-12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3
• InChIKey: QPXFEWQLALNXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-methylphenylboronic acid
• Synonyms: 4-Benzyloxy-3-methylbenzeneboronic acid 96%; 4-Benzyloxy-3-methylphenylboronic acid

Database IDs

• CAS Number: 338454-30-1
• MDL Number: MFCD06409944
• PubChem SID: 160996134
• PubChem CID: 17750522

CALCULATED PROPERTIES

• Acid pKa: 8.895278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.630726
• LogD (pH = 7.4): 3.6173072
• Log P: 3.6309
• Molar Refractivity: 66.7205 cm^3
• Polarizability: 27.412271 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%