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

• ChemBase ID: 245213
• Molecular Formular: C9H9BO2
• Molecular Mass: 159.97756
• Monoisotopic Mass: 160.06955993
• SMILES: B(c1cc(C#CC)ccc1)(O)O
• Canonical SMILES: CC#Cc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H9BO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h3,5-7,11-12H,1H3
• InChIKey: IYTRBBPLPNGLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(prop-1-yn-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 3-(prop-1-yn-1-yl)phenylboronic acid
• Synonyms: [3-(prop-1-yn-1-yl)phenyl]boronic acid

Database IDs

• MDL Number: MFCD17677373
• PubChem SID: 164301123
• PubChem CID: 66847759

CALCULATED PROPERTIES

• Acid pKa: 8.697056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4093256
• LogD (pH = 7.4): 2.3883345
• Log P: 2.4096
• Molar Refractivity: 41.2766 cm^3
• Polarizability: 17.952463 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%