[(E)-2-(3-methoxyphenyl)ethenyl]boronic acid

• ChemBase ID: 812445
• Molecular Formular: C9H11BO3
• Molecular Mass: 177.99284
• Monoisotopic Mass: 178.08012461
• SMILES: B(O)(O)/C=C/c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)/C=C/B(O)O
• InChI: InChI=1S/C9H11BO3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7,11-12H,1H3/b6-5+
• InChIKey: VMKLFIODENULHK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-2-(3-methoxyphenyl)ethenyl]boronic acid
• IUPAC Traditional name: (E)-2-(3-methoxyphenyl)ethenylboronic acid
• Synonyms: TRANS-2-(3-METHOXYPHENYL)VINYLBORONIC ACID

Database IDs

• CAS Number: 214907-17-2

CALCULATED PROPERTIES

• Log P: 2.1225
• Molar Refractivity: 46.8432 cm^3
• Polarizability: 19.581266 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.820159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1224794
• LogD (pH = 7.4): 2.1208615

PROPERTIES

Product Information

• Purity: 98%