(2,3-dimethylphenyl)boronic acid

• ChemBase ID: 32590
• Molecular Formular: C8H11BO2
• Molecular Mass: 149.98274
• Monoisotopic Mass: 150.08520999
• SMILES: c1cc(c(c(c1)B(O)O)C)C
• Canonical SMILES: OB(c1cccc(c1C)C)O
• InChI: InChI=1S/C8H11BO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: ZYYANAWVBDFAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethylphenyl)boronic acid
• IUPAC Traditional name: 2,3-dimethylphenylboronic acid
• Synonyms: 2,3-Dimethylbenzeneboronic acid; 2,3-Dimethylphenylboronic acid; 2,3-Dimethylphenylboronic acid; 2,3-Dimethylbenzeneboronic acid; 2,3-Dimethylphenylboronic acid; 2,3-Dimethylbenzeneboronic acid; (2,3-dimethylphenyl)boranediol; 2,3-二甲基苯硼酸

Database IDs

• CAS Number: 183158-34-1
• EC Number: 000-000-0
• MDL Number: MFCD01863524
• Beilstein Number: 8050763
• PubChem SID: 24871898; 160995897
• PubChem CID: 2773395

CALCULATED PROPERTIES

• Acid pKa: 8.840926
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.574003
• LogD (pH = 7.4): 2.5588264
• Log P: 2.5742
• Molar Refractivity: 40.6859 cm^3
• Polarizability: 17.064257 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-180; 174-180 °C(lit.); 174-180°C; 179 - 180°C; ca 175°C
• Hydrophobicity(logP): 2.543

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

Product Information

• Purity: 95%; 98%
• Linear Formula: (CH3)2C6H3B(OH)2

DETAILS

Sigma Aldrich - 483508

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Suzuki coupling catalyzed by palladium complexes1