(2,4-dimethylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298182
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1ccc(cc1C)C)(O)O.C=O
• Canonical SMILES: Cc1ccc(c(c1)C)B(O)O.C=O
• InChI: InChI=1S/C8H11BO2.CH2O/c1-6-3-4-8(9(10)11)7(2)5-6;1-2/h3-5,10-11H,1-2H3;1H2
• InChIKey: SRBPEJPJULWMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 2,4-dimethylphenylboronic acid; formaldehyde
• Synonyms: 4-Ethoxy-2-methylbenzeneboronic acid; 4-乙氧基-2-甲基苯硼酸

Database IDs

• CAS Number: 313545-31-2
• MDL Number: MFCD04115659
• PubChem SID: 180683713
• PubChem CID: 71307086

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: 163-168°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%