(3-propanoylphenyl)boronic acid

• ChemBase ID: 91503
• Molecular Formular: C9H11BO3
• Molecular Mass: 177.99284
• Monoisotopic Mass: 178.08012461
• SMILES: B(c1cccc(c1)C(=O)CC)(O)O
• Canonical SMILES: CCC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C9H11BO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,12-13H,2H2,1H3
• InChIKey: HNEGUQPUGHVSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-propanoylphenyl)boronic acid
• IUPAC Traditional name: 3-propanoylphenylboronic acid
• Synonyms: 3-(Propionyl)benzeneboronic acid; 3-PROPIONYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 480438-64-0
• MDL Number: MFCD04039037
• PubChem SID: 162078202
• PubChem CID: 4197360

CALCULATED PROPERTIES

• Acid pKa: 8.628599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5761789
• LogD (pH = 7.4): 1.5517055
• Log P: 1.5765
• Molar Refractivity: 45.6332 cm^3
• Polarizability: 19.107706 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%