(2,3-dimethoxyphenyl)boronic acid

• ChemBase ID: 32589
• Molecular Formular: C8H11BO4
• Molecular Mass: 181.98154
• Monoisotopic Mass: 182.07503923
• SMILES: c1cc(c(c(c1)B(O)O)OC)OC
• Canonical SMILES: COc1cccc(c1OC)B(O)O
• InChI: InChI=1S/C8H11BO4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5,10-11H,1-2H3
• InChIKey: VREWSCMOGIXMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethoxyphenyl)boronic acid
• IUPAC Traditional name: 2,3-dimethoxyphenylboronic acid
• Synonyms: 3-Boronoveratrole; 2,3-Dimethoxybenzeneboronic acid; 2,3-Dimethoxyphenylboronic acid; 2,3-Dimethoxyphenylboronic acid; (2,3-dimethoxyphenyl)boronic acid; 2,3-Dimethoxyphenylboronic acid; 2,3-Dimethoxybenzeneboronic acid; 2,3-二甲氧基苯硼酸

Database IDs

• CAS Number: 40972-86-9
• MDL Number: MFCD02683112
• Beilstein Number: 3051295
• PubChem SID: 24879693; 160995896
• PubChem CID: 5156491

CALCULATED PROPERTIES

• Acid pKa: 8.334961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1337688
• LogD (pH = 7.4): 1.0869148
• Log P: 1.1344
• Molar Refractivity: 43.5299 cm^3
• Polarizability: 18.58998 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 71°C; 67-71 °C(lit.); 67-71°C; 67-71°C
• Hydrophobicity(logP): 1.253

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H3(OCH3)2B(OH)2

DETAILS

Sigma Aldrich - 557730

General description
Contains varying amounts of anhydride
Packaging
5 g in glass bottle