(3-cyano-4-methoxyphenyl)boronic acid

• ChemBase ID: 802019
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(O)(O)c1cc(c(cc1)OC)C#N
• Canonical SMILES: N#Cc1cc(ccc1OC)B(O)O
• InChI: InChI=1S/C8H8BNO3/c1-13-8-3-2-7(9(11)12)4-6(8)5-10/h2-4,11-12H,1H3
• InChIKey: BBOOIZOUHWDLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-cyano-4-methoxyphenylboronic acid
• Synonyms: (3-CYANO-4-METHOXYPHENYL)BORONIC ACID

Database IDs

• CAS Number: 911210-48-5

CALCULATED PROPERTIES

• Acid pKa: 8.764252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.201865
• LogD (pH = 7.4): 1.1838198
• Log P: 1.2021
• Molar Refractivity: 42.7883 cm^3
• Polarizability: 17.897251 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%