[4-(benzyloxy)-3,5-dimethylphenyl]boronic acid

• ChemBase ID: 91452
• Molecular Formular: C15H17BO3
• Molecular Mass: 256.10468
• Monoisotopic Mass: 256.1270748
• SMILES: O(c1c(cc(cc1C)B(O)O)C)Cc1ccccc1
• Canonical SMILES: OB(c1cc(C)c(c(c1)C)OCc1ccccc1)O
• InChI: InChI=1S/C15H17BO3/c1-11-8-14(16(17)18)9-12(2)15(11)19-10-13-6-4-3-5-7-13/h3-9,17-18H,10H2,1-2H3
• InChIKey: CJTSQFDAXDNKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3,5-dimethylphenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3,5-dimethylphenylboronic acid
• Synonyms: 4-Benzyloxy-3,5-dimethylbenzeneboronic acid; 4-BENZYLOXY-3,5-DIMETHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 333788-94-6
• MDL Number: MFCD04039003
• PubChem SID: 162078151
• PubChem CID: 4198742

CALCULATED PROPERTIES

• Acid pKa: 8.914911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.097934
• LogD (pH = 7.4): 4.085099
• Log P: 4.0981
• Molar Refractivity: 71.7617 cm^3
• Polarizability: 29.179193 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 98%