[(1E)-but-1-en-1-yl]boronic acid

• ChemBase ID: 163156
• Molecular Formular: C4H9BO2
• Molecular Mass: 99.92406
• Monoisotopic Mass: 100.06955993
• SMILES: B(/C=C/CC)(O)O
• Canonical SMILES: CC/C=C/B(O)O
• InChI: InChI=1S/C4H9BO2/c1-2-3-4-5(6)7/h3-4,6-7H,2H2,1H3/b4-3+
• InChIKey: KKDBUAXGGKQJNY-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-but-1-en-1-yl]boronic acid
• IUPAC Traditional name: (1E)-but-1-en-1-ylboronic acid
• Synonyms: 1-Butenylboronic Acid

Database IDs

• CAS Number: 852458-12-9
• PubChem SID: 162257291
• PubChem CID: 21909132

CALCULATED PROPERTIES

• Polarizability: 11.078568 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3062
• LogD (pH = 7.4): 1.3062
• Log P: 1.3062
• Molar Refractivity: 24.886 cm^3

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 85-89°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere