(2,3,6-trimethoxyphenyl)boronic acid

• ChemBase ID: 74822
• Molecular Formular: C9H13BO5
• Molecular Mass: 212.00752
• Monoisotopic Mass: 212.08560392
• SMILES: O(c1ccc(c(c1B(O)O)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1B(O)O)OC)OC
• InChI: InChI=1S/C9H13BO5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5,11-12H,1-3H3
• InChIKey: PBJYOPCURLYSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,6-trimethoxyphenyl)boronic acid
• IUPAC Traditional name: 2,3,6-trimethoxyphenylboronic acid
• Synonyms: 2,3,6-Trimethoxybenzeneboronic acid 95%; 2,3,6-TRIMETHOXYPHENYLBORONIC ACID; 2,3,6-Trimethoxybenzeneboronic acid; 2,3,6-三甲氧基苯硼酸

Database IDs

• CAS Number: 380430-67-1
• MDL Number: MFCD03411944
• PubChem SID: 162039740
• PubChem CID: 2773583

CALCULATED PROPERTIES

• Acid pKa: 8.017557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8803902
• LogD (pH = 7.4): 0.78824425
• Log P: 0.8817
• Molar Refractivity: 49.9931 cm^3
• Polarizability: 21.134674 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-40°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-0
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%