(2,3,4-trimethoxyphenyl)boronic acid

• ChemBase ID: 10049
• Molecular Formular: C9H13BO5
• Molecular Mass: 212.00752
• Monoisotopic Mass: 212.08560392
• SMILES: B(c1c(c(c(cc1)OC)OC)OC)(O)O
• Canonical SMILES: COc1ccc(c(c1OC)OC)B(O)O
• InChI: InChI=1S/C9H13BO5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5,11-12H,1-3H3
• InChIKey: LDQLSQRFSNMANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-trimethoxyphenyl)boronic acid
• IUPAC Traditional name: 2,3,4-trimethoxyphenylboronic acid
• Synonyms: (2,3,4-Trimethoxyphenyl)boronic acid; 2,3,4-Trimethoxybenzeneboronic acid; 2,3,4-Trimethoxyphenylboronic acid; 2,3,4-Trimethoxybenzeneboronic acid; 2,3,4-Trimethoxyphenylboronic acid; 2,3,4-Trimethoxyphenylboronic acid; 2,3,4-Trimethoxybenzeneboronic acid; 2,3,4-三甲氧基苯硼酸

Database IDs

• CAS Number: 118062-05-8
• EC Number: 000-000-0
• MDL Number: MFCD01318183
• Beilstein Number: 4185924
• PubChem SID: 160973356; 24873619
• PubChem CID: 2773582

CALCULATED PROPERTIES

• Acid pKa: 8.462002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8812288
• LogD (pH = 7.4): 0.84577775
• Log P: 0.8817
• Molar Refractivity: 49.9931 cm^3
• Polarizability: 21.134804 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-79 °C(lit.); 74-79°C; 74-79°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)3C6H2B(OH)2

DETAILS

Sigma Aldrich - 512281

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura cross-coupling reactions1,2,3,4,5