(3-methyl-4-phenylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298336
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: B(c1ccc(c(c1)C)c1ccccc1)(O)O.C=O
• Canonical SMILES: Cc1cc(ccc1c1ccccc1)B(O)O.C=O
• InChI: InChI=1S/C13H13BO2.CH2O/c1-10-9-12(14(15)16)7-8-13(10)11-5-3-2-4-6-11;1-2/h2-9,15-16H,1H3;1H2
• InChIKey: QGFXMVDNRHDNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-4-phenylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 3-methyl-4-phenylphenylboronic acid; formaldehyde
• Synonyms: 4-Benzyloxy-3-methylphenylboronic acid; 4-Benzyloxy-3-methylbenzeneboronic acid; 4-苄氧基-3-甲基苯硼酸

Database IDs

• CAS Number: 338454-30-1
• MDL Number: MFCD06409944
• PubChem SID: 180683867
• PubChem CID: 73995504

CALCULATED PROPERTIES

• Acid pKa: 8.776189
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7911713
• LogD (pH = 7.4): 3.7736053
• Log P: 3.7914
• Molar Refractivity: 60.7809 cm^3
• Polarizability: 26.341255 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°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: 96%