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

• ChemBase ID: 141244
• Molecular Formular: C4H9BO2
• Molecular Mass: 99.92406
• Monoisotopic Mass: 100.06955993
• SMILES: B(CCC=C)(O)O
• Canonical SMILES: C=CCCB(O)O
• InChI: InChI=1S/C4H9BO2/c1-2-3-4-5(6)7/h2,6-7H,1,3-4H2
• InChIKey: WHTULVNQGYJCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-3-en-1-yl)boronic acid
• IUPAC Traditional name: but-3-en-1-ylboronic acid
• Synonyms: 3-Butenylboronic acid; But-1-ene-4-boronic acid; But-3-enylboronic acid; 丁-1-烯-4-硼酸; 丁-3-烯硼酸

Database IDs

• CAS Number: 379669-72-4
• MDL Number: MFCD09836235
• PubChem SID: 162235479
• PubChem CID: 20827003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9558
• LogD (pH = 7.4): 0.9558
• Log P: 0.9558
• Molar Refractivity: 24.7556 cm^3
• Polarizability: 11.078568 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-90 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Linear Formula: CH2=CHCH2CH2B(OH)2

DETAILS

Sigma Aldrich - 687650

General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Ag(I)-promoted Suzuki-Miyaura cross-couplings1