(3,4-dimethylphenyl)boronic acid

• ChemBase ID: 32761
• Molecular Formular: C8H11BO2
• Molecular Mass: 149.98274
• Monoisotopic Mass: 150.08520999
• SMILES: c1c(c(cc(c1)B(O)O)C)C
• Canonical SMILES: OB(c1ccc(c(c1)C)C)O
• InChI: InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5,10-11H,1-2H3
• InChIKey: KDVZJKOYSOFXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)boronic acid
• IUPAC Traditional name: 3,4-dimethylphenylboronic acid
• Synonyms: 3,4-Dimethylbenzeneboronic acid; 3,4-Dimethylphenylboronic acid; 3,4-Dimethylbenzeneboronic acid; 3,4-Dimethylphenylboronic acid; 3,4-二甲基苯硼酸

Database IDs

• CAS Number: 55499-43-9
• MDL Number: MFCD01009694
• Beilstein Number: 2963858
• PubChem SID: 160996068
• PubChem CID: 2734348

CALCULATED PROPERTIES

• Acid pKa: 8.8760195
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5740182
• LogD (pH = 7.4): 2.5600007
• Log P: 2.5742
• Molar Refractivity: 40.6859 cm^3
• Polarizability: 17.063831 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 220°C; ca 220°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• 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%; 98+%