(2,6-dimethoxy-4-methylphenyl)boronic acid

• ChemBase ID: 144070
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: B(c1c(cc(cc1OC)C)OC)(O)O
• Canonical SMILES: COc1cc(C)cc(c1B(O)O)OC
• InChI: InChI=1S/C9H13BO4/c1-6-4-7(13-2)9(10(11)12)8(5-6)14-3/h4-5,11-12H,1-3H3
• InChIKey: KYPCCSCZXRYUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethoxy-4-methylphenyl)boronic acid
• IUPAC Traditional name: 2,6-dimethoxy-4-methylphenylboronic acid
• Synonyms: (2,6-Dimethoxy-4-methylphenyl)boronic acid; (2,6-dimethoxy-4-methylphenyl)boronic acid

Database IDs

• CAS Number: 176528-19-1
• MDL Number: MFCD12198458
• PubChem SID: 162238287
• PubChem CID: 18936507

CALCULATED PROPERTIES

• Acid pKa: 8.21867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6007752
• LogD (pH = 7.4): 1.5405056
• Log P: 1.6016
• Molar Refractivity: 48.5711 cm^3
• Polarizability: 20.350565 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H13BO4

DETAILS

Sigma Aldrich - CBR00317

Other Notes
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