[4-(2-methylpropyl)phenyl]boronic acid

• ChemBase ID: 32874
• Molecular Formular: C10H15BO2
• Molecular Mass: 178.0359
• Monoisotopic Mass: 178.11651012
• SMILES: c1(ccc(cc1)CC(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)CC(C)C)O
• InChI: InChI=1S/C10H15BO2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8,12-13H,7H2,1-2H3
• InChIKey: YZSPHVWALUJQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylpropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methylpropyl)phenylboronic acid
• Synonyms: 4-Isobutylbenzeneboronic acid; 4-Isobutylphenylboronic acid

Database IDs

• CAS Number: 153624-38-5
• MDL Number: MFCD01632198
• PubChem SID: 160996181
• PubChem CID: 2773472

CALCULATED PROPERTIES

• Acid pKa: 8.8464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2299056
• LogD (pH = 7.4): 3.2149158
• Log P: 3.2301
• Molar Refractivity: 49.3953 cm^3
• Polarizability: 20.831377 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%