(5-methoxy-2-methylphenyl)boronic acid

• ChemBase ID: 289246
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: COc1cc(B(O)O)c(C)cc1
• Canonical SMILES: COc1ccc(c(c1)B(O)O)C
• InChI: InChI=1S/C8H11BO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: QUQJFILPCCJEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-2-methylphenyl)boronic acid
• IUPAC Traditional name: 5-methoxy-2-methylphenylboronic acid
• Synonyms: (5-Methoxy-2-methylphenyl)boronic acid; 5-METHOXY-2-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 617689-07-3
• MDL Number: MFCD03425973
• PubChem SID: 180674777
• PubChem CID: 17750868

CALCULATED PROPERTIES

• Acid pKa: 8.710608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8540342
• LogD (pH = 7.4): 1.8336722
• Log P: 1.8543
• Molar Refractivity: 42.1079 cm^3
• Polarizability: 17.81484 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%