[(2E)-but-2-en-2-yl]boronic acid

• ChemBase ID: 811887
• Molecular Formular: C4H9BO2
• Molecular Mass: 99.92406
• Monoisotopic Mass: 100.06955993
• SMILES: B(O)(O)/C(=C\C)/C
• Canonical SMILES: OB(/C(=C\C)/C)O
• InChI: InChI=1S/C4H9BO2/c1-3-4(2)5(6)7/h3,6-7H,1-2H3/b4-3-
• InChIKey: CCXHEPSOPWJNJB-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-but-2-en-2-yl]boronic acid
• IUPAC Traditional name: (2E)-but-2-en-2-ylboronic acid
• Synonyms: TRANS-2-BUTEN-2-YLBORONIC ACID

Database IDs

• CAS Number: 125261-72-5

CALCULATED PROPERTIES

• Acid pKa: 9.805191
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6715786
• LogD (pH = 7.4): 0.66990423
• Log P: 0.6716
• Molar Refractivity: 25.7797 cm^3
• Polarizability: 11.078568 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%