(2-cyano-6-methoxyphenyl)boronic acid

• ChemBase ID: 803404
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(O)(O)c1c(cccc1OC)C#N
• Canonical SMILES: COc1cccc(c1B(O)O)C#N
• InChI: InChI=1S/C8H8BNO3/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-4,11-12H,1H3
• InChIKey: PWYMDXIGOJTJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyano-6-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-cyano-6-methoxyphenylboronic acid
• Synonyms: (2-CYANO-6-METHOXYPHENYL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.007312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2007589
• LogD (pH = 7.4): 1.1066365
• Log P: 1.2021
• Molar Refractivity: 42.7883 cm^3
• Polarizability: 17.899656 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%