(3-cyano-4-propoxyphenyl)boronic acid

• ChemBase ID: 808927
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: B(O)(O)c1cc(c(cc1)OCCC)C#N
• Canonical SMILES: CCCOc1ccc(cc1C#N)B(O)O
• InChI: InChI=1S/C10H12BNO3/c1-2-5-15-10-4-3-9(11(13)14)6-8(10)7-12/h3-4,6,13-14H,2,5H2,1H3
• InChIKey: WJKHGXOUYOBGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-4-propoxyphenyl)boronic acid
• IUPAC Traditional name: 3-cyano-4-propoxyphenylboronic acid
• Synonyms: 3-CYANO-4-PROPYLOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 279262-22-5

CALCULATED PROPERTIES

• Acid pKa: 8.762006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0129638
• LogD (pH = 7.4): 1.9948269
• Log P: 2.0132
• Molar Refractivity: 52.0609 cm^3
• Polarizability: 21.56998 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%