(2,3-dimethoxy-5-methylphenyl)boronic acid

• ChemBase ID: 308606
• Molecular Formular: C9H13BO4
• Molecular Mass: 196.00812
• Monoisotopic Mass: 196.0906893
• SMILES: c1(c(c(cc(c1)C)OC)OC)B(O)O
• Canonical SMILES: COc1c(OC)cc(cc1B(O)O)C
• InChI: InChI=1S/C9H13BO4/c1-6-4-7(10(11)12)9(14-3)8(5-6)13-2/h4-5,11-12H,1-3H3
• InChIKey: MKFLYXCXQHLTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2,3-dimethoxy-5-methylphenylboronic acid
• Synonyms: (2,3-dimethoxy-5-methylphenyl)boronic acid

Database IDs

• CAS Number: 396102-17-3
• MDL Number: MFCD12827469

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6009887
• LogD (pH = 7.4): 1.5555377
• Log P: 1.6016
• Molar Refractivity: 48.5711 cm^3
• Polarizability: 20.349424 Å^3
• Polar Surface Area: 58.92 Å^2