(2,4,6-trimethoxyphenyl)boronic acid

• ChemBase ID: 88132
• Molecular Formular: C9H13BO5
• Molecular Mass: 212.00752
• Monoisotopic Mass: 212.08560392
• SMILES: B(c1c(cc(cc1OC)OC)OC)(O)O
• Canonical SMILES: COc1cc(OC)cc(c1B(O)O)OC
• InChI: InChI=1S/C9H13BO5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5,11-12H,1-3H3
• InChIKey: PKLRXZVPEQJTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4,6-trimethoxyphenylboronic acid
• Synonyms: 2,4,6-Trimethoxybenzeneboronic acid; 2,4,6-TRIMETHOXYPHENYLBORONIC ACID; 2,4,6-Trimethoxybenzeneboronic acid; 2,4,6-Trimethoxyphenylboronic acid; 2,4,6-三甲氧基苯硼酸

Database IDs

• CAS Number: 135159-25-0
• MDL Number: MFCD01114642
• Beilstein Number: 4315581
• PubChem SID: 162075164
• PubChem CID: 4197996

CALCULATED PROPERTIES

• Molar Refractivity: 49.9931 cm^3
• Polarizability: 21.13374 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.234049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8809039
• LogD (pH = 7.4): 0.82259554
• Log P: 0.8817

PROPERTIES

Physical Property

• Melting Point: 96-100°C; 96-100°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Store at -20°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%