(3,4-dimethylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298411
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1ccc(c(c1)C)C)(O)O.C=O
• Canonical SMILES: OB(c1ccc(c(c1)C)C)O.C=O
• InChI: InChI=1S/C8H11BO2.CH2O/c1-6-3-4-8(9(10)11)5-7(6)2;1-2/h3-5,10-11H,1-2H3;1H2
• InChIKey: OWTRWQAIBBCTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 3,4-dimethylphenylboronic acid; formaldehyde
• Synonyms: 4-Ethoxy-3-methylbenzeneboronic acid; 4-乙氧基-3-甲基苯硼酸

Database IDs

• CAS Number: 850568-08-0
• MDL Number: MFCD06659870
• PubChem SID: 180683942
• PubChem CID: 73995569

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: 168-172°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-90
• TSCA Listed: 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%