[4-(prop-2-yn-1-yl)phenyl]boronic acid

• ChemBase ID: 801820
• Molecular Formular: C9H9BO2
• Molecular Mass: 159.97756
• Monoisotopic Mass: 160.06955993
• SMILES: B(O)(O)c1ccc(cc1)CC#C
• Canonical SMILES: OB(c1ccc(cc1)CC#C)O
• InChI: InChI=1S/C9H9BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h1,4-7,11-12H,3H2
• InChIKey: OXOUJUCLUUTCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(prop-2-yn-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(prop-2-yn-1-yl)phenylboronic acid
• Synonyms: 4-(PROP-2-YNYL)PHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.749897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.217457
• LogD (pH = 7.4): 2.1988187
• Log P: 2.2177
• Molar Refractivity: 43.3083 cm^3
• Polarizability: 17.95918 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%