(2,4-dimethylphenyl)boronic acid

• ChemBase ID: 32597
• Molecular Formular: C8H11BO2
• Molecular Mass: 149.98274
• Monoisotopic Mass: 150.08520999
• SMILES: c1(c(cc(cc1)C)C)B(O)O
• Canonical SMILES: Cc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3
• InChIKey: TYONHSPZXLFWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylphenyl)boronic acid
• IUPAC Traditional name: 2,4-dimethylphenylboronic acid
• Synonyms: 2,4-Dimethylphenylboronic acid; 4-Borono-m-xylene; 2,4-Dimethylbenzeneboronic acid; 2,4-Dimethylphenylboronic acid; 2,4-Dimethylbenzeneboronic acid; 2,4-二甲基苯硼酸

Database IDs

• CAS Number: 55499-44-0
• MDL Number: MFCD02683101
• PubChem SID: 160995904
• PubChem CID: 4198739

CALCULATED PROPERTIES

• Acid pKa: 8.927135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5740385
• LogD (pH = 7.4): 2.5615544
• Log P: 2.5742
• Molar Refractivity: 40.6859 cm^3
• Polarizability: 17.064596 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-207°C; 204-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%; 98%