(2,5-dimethoxyphenyl)boronic acid

• ChemBase ID: 8419
• Molecular Formular: C8H11BO4
• Molecular Mass: 181.98154
• Monoisotopic Mass: 182.07503923
• SMILES: c1(ccc(c(c1)B(O)O)OC)OC
• Canonical SMILES: COc1ccc(c(c1)B(O)O)OC
• InChI: InChI=1S/C8H11BO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: QOZLFNQLIKOGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethoxyphenyl)boronic acid
• IUPAC Traditional name: 2,5-dimethoxyphenylboronic acid
• Synonyms: 2,5-Dimethoxybenzeneboronic acid; 2,5-Dimethoxyphenylboronic acid; 2,5-Dimethoxyphenylboronic acid; 2,5-Dimethoxybenzeneboronic acid; 2,5-Dimethoxyphenylboronic acid; 2,5-Dimethoxybenzeneboronic acid; (2,5-Dimethoxyphenyl)boronic acid; 2,5-二甲氧基苯硼酸

Database IDs

• CAS Number: 107099-99-0
• MDL Number: MFCD01318181
• Beilstein Number: 2969872
• PubChem SID: 160971726; 24871897
• PubChem CID: 2734342

CALCULATED PROPERTIES

• Acid pKa: 8.312133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1337348
• LogD (pH = 7.4): 1.0844932
• Log P: 1.1344
• Molar Refractivity: 43.5299 cm^3
• Polarizability: 18.587656 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 95-98 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• 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: 97%; 98%
• Linear Formula: (CH3O)2C6H3B(OH)2

DETAILS

Sigma Aldrich - 483494

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura1,2,3,4 and Negishi couplings4