(2-methylprop-1-en-1-yl)boronic acid

• ChemBase ID: 64359
• Molecular Formular: C4H9BO2
• Molecular Mass: 99.92406
• Monoisotopic Mass: 100.06955993
• SMILES: B(C=C(C)C)(O)O
• Canonical SMILES: OB(C=C(C)C)O
• InChI: InChI=1S/C4H9BO2/c1-4(2)3-5(6)7/h3,6-7H,1-2H3
• InChIKey: FWJRSOGVYOIVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylprop-1-en-1-yl)boronic acid
• IUPAC Traditional name: 2-methylprop-1-en-1-ylboronic acid
• Synonyms: 2,2-Dimethylethenylboronic acid

Database IDs

• CAS Number: 14559-88-7
• MDL Number: MFCD01074609
• PubChem SID: 162030098
• PubChem CID: 2763299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0632809
• LogD (pH = 7.4): 1.0617882
• Log P: 1.0633
• Molar Refractivity: 24.567 cm^3
• Polarizability: 11.078568 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.8551655

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%