[3-(2,2-dimethylpropoxy)phenyl]boronic acid

• ChemBase ID: 292195
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: CC(C)(C)COc1cc(B(O)O)ccc1
• Canonical SMILES: OB(c1cccc(c1)OCC(C)(C)C)O
• InChI: InChI=1S/C11H17BO3/c1-11(2,3)8-15-10-6-4-5-9(7-10)12(13)14/h4-7,13-14H,8H2,1-3H3
• InChIKey: RMCIUKKXWNLWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,2-dimethylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropoxy)phenylboronic acid
• Synonyms: (3-(Neopentyloxy)phenyl)boronic acid

Database IDs

• CAS Number: 1236191-14-2
• MDL Number: MFCD18087686
• PubChem SID: 180677726
• PubChem CID: 53216506

CALCULATED PROPERTIES

• Acid pKa: 8.655322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.106198
• LogD (pH = 7.4): 3.083146
• Log P: 3.1065
• Molar Refractivity: 55.209 cm^3
• Polarizability: 23.415636 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%