(2-ethynylphenyl)boronic acid

• ChemBase ID: 802031
• Molecular Formular: C8H7BO2
• Molecular Mass: 145.95098
• Monoisotopic Mass: 146.05390986
• SMILES: B(O)(O)c1c(cccc1)C#C
• Canonical SMILES: C#Cc1ccccc1B(O)O
• InChI: InChI=1S/C8H7BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6,10-11H
• InChIKey: SRDKWIRBSWWARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethynylphenyl)boronic acid
• IUPAC Traditional name: 2-ethynylphenylboronic acid
• Synonyms: (2-ETHYNYLPHENYL)BORANEDIOL

Database IDs

• CAS Number: 905926-85-4

CALCULATED PROPERTIES

• Acid pKa: 8.553399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8210182
• LogD (pH = 7.4): 1.7920716
• Log P: 1.8214
• Molar Refractivity: 35.7758 cm^3
• Polarizability: 16.110357 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%