(5-cyano-2-methoxyphenyl)boronic acid

• ChemBase ID: 43759
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: c1cc(cc(c1OC)B(O)O)C#N
• Canonical SMILES: COc1ccc(cc1B(O)O)C#N
• InChI: InChI=1S/C8H8BNO3/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4,11-12H,1H3
• InChIKey: LDZCPLGOLLHOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-cyano-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-cyano-2-methoxyphenylboronic acid
• Synonyms: 5-Cyano-2-methoxyphenylboronic acid

Database IDs

• CAS Number: 612833-37-1
• MDL Number: MFCD06801691
• PubChem SID: 162048522
• PubChem CID: 23005336

CALCULATED PROPERTIES

• Acid pKa: 8.287755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2013965
• LogD (pH = 7.4): 1.1494787
• Log P: 1.2021
• Molar Refractivity: 42.7883 cm^3
• Polarizability: 17.896698 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 212 °C; 211-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%