(3-methoxyprop-1-en-1-yl)boronic acid

• ChemBase ID: 812749
• Molecular Formular: C4H9BO3
• Molecular Mass: 115.92346
• Monoisotopic Mass: 116.06447455
• SMILES: B(O)(O)C=CCOC
• Canonical SMILES: COCC=CB(O)O
• InChI: InChI=1S/C4H9BO3/c1-8-4-2-3-5(6)7/h2-3,6-7H,4H2,1H3
• InChIKey: IIPMDPYJIRRSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyprop-1-en-1-yl)boronic acid
• IUPAC Traditional name: 3-methoxyprop-1-en-1-ylboronic acid
• Synonyms: 3-METHOXY-1-PROPENYLBORONIC ACID

Database IDs

• CAS Number: 1092449-36-9

CALCULATED PROPERTIES

• Acid pKa: 9.84035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18568027
• LogD (pH = 7.4): 0.18413585
• Log P: 0.1857
• Molar Refractivity: 26.8109 cm^3
• Polarizability: 11.792057 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%