[3-(3-methylbutoxy)phenyl]boronic acid

• ChemBase ID: 272902
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(c1cc(OCCC(C)C)ccc1)(O)O
• Canonical SMILES: CC(CCOc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C11H17BO3/c1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14/h3-5,8-9,13-14H,6-7H2,1-2H3
• InChIKey: AIFBGNPSZLRGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methylbutoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-methylbutoxy)phenylboronic acid
• Synonyms: [3-(3-methylbutoxy)phenyl]boranediol

Database IDs

• MDL Number: MFCD11183190
• PubChem SID: 164328812
• PubChem CID: 43145321

CALCULATED PROPERTIES

• Acid pKa: 8.655464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.924698
• LogD (pH = 7.4): 2.9016535
• Log P: 2.925
• Molar Refractivity: 55.4889 cm^3
• Polarizability: 23.41566 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.5

Product Information

• Purity: 95%