{3-[(propan-2-yloxy)methyl]phenyl}boronic acid

• ChemBase ID: 243277
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1cc(COC(C)C)ccc1)(O)O
• Canonical SMILES: CC(OCc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-8(2)14-7-9-4-3-5-10(6-9)11(12)13/h3-6,8,12-13H,7H2,1-2H3
• InChIKey: JODVPSKKFKJSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(propan-2-yloxy)methyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(isopropoxymethyl)phenylboronic acid
• Synonyms: {3-[(propan-2-yloxy)methyl]phenyl}boronic acid

Database IDs

• MDL Number: MFCD14687288
• PubChem SID: 164299187
• PubChem CID: 61533514

CALCULATED PROPERTIES

• Acid pKa: 8.72283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1381414
• LogD (pH = 7.4): 2.118332
• Log P: 2.1384
• Molar Refractivity: 51.338 cm^3
• Polarizability: 21.583454 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%