(2-methoxy-3-methylphenyl)boronic acid

• ChemBase ID: 810364
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: B(O)(O)c1c(c(ccc1)C)OC
• Canonical SMILES: COc1c(C)cccc1B(O)O
• InChI: InChI=1S/C8H11BO3/c1-6-4-3-5-7(9(10)11)8(6)12-2/h3-5,10-11H,1-2H3
• InChIKey: RGEFKQADFIJDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxy-3-methylphenyl)boronic acid
• IUPAC Traditional name: 2-methoxy-3-methylphenylboronic acid
• Synonyms: 2-METHOXY-3-METHYLPHENYL BORONIC ACID

Database IDs

• CAS Number: 909187-39-9

CALCULATED PROPERTIES

• Acid pKa: 8.445429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8538105
• LogD (pH = 7.4): 1.8170388
• Log P: 1.8543
• Molar Refractivity: 42.1079 cm^3
• Polarizability: 17.817507 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%