[2-(2-methylphenoxymethyl)phenyl]boronic acid

• ChemBase ID: 91496
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: B(c1c(cccc1)COc1c(cccc1)C)(O)O
• Canonical SMILES: Cc1ccccc1OCc1ccccc1B(O)O
• InChI: InChI=1S/C14H15BO3/c1-11-6-2-5-9-14(11)18-10-12-7-3-4-8-13(12)15(16)17/h2-9,16-17H,10H2,1H3
• InChIKey: USBHMYSLYGTHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylphenoxymethyl)phenyl]boronic acid; {2-[(2-methylphenoxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-(2-methylphenoxymethyl)phenylboronic acid
• Synonyms: 2-[(2-Methylphenoxy)methyl]benzeneboronic acid

Database IDs

• CAS Number: 170924-68-2
• MDL Number: MFCD04039032
• PubChem SID: 162078195
• PubChem CID: 4197995

CALCULATED PROPERTIES

• Acid pKa: 8.62453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.630576
• LogD (pH = 7.4): 3.6058786
• Log P: 3.6309
• Molar Refractivity: 66.7205 cm^3
• Polarizability: 27.412642 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%