(2-cyano-3-methoxyphenyl)boronic acid

• ChemBase ID: 291540
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: COc1c(C#N)c(B(O)O)ccc1
• Canonical SMILES: COc1cccc(c1C#N)B(O)O
• InChI: InChI=1S/C8H8BNO3/c1-13-8-4-2-3-7(9(11)12)6(8)5-10/h2-4,11-12H,1H3
• InChIKey: GRHINHWGIHWEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyano-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-cyano-3-methoxyphenylboronic acid
• Synonyms: (2-Cyano-3-methoxyphenyl)boronic acid; 2-CYANO-3-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 1164100-84-8
• MDL Number: MFCD10696671
• PubChem SID: 180677071
• PubChem CID: 53216734

CALCULATED PROPERTIES

• Acid pKa: 8.244975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2013236
• LogD (pH = 7.4): 1.144375
• Log P: 1.2021
• Molar Refractivity: 42.7883 cm^3
• Polarizability: 17.899805 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%