[3-(hydroxymethyl)-4-phenylphenyl]boronic acid; formaldehyde

• ChemBase ID: 298162
• Molecular Formular: C14H15BO4
• Molecular Mass: 258.0775
• Monoisotopic Mass: 258.10633936
• SMILES: B(c1ccc(c(c1)CO)c1ccccc1)(O)O.C=O
• Canonical SMILES: OCc1cc(ccc1c1ccccc1)B(O)O.C=O
• InChI: InChI=1S/C13H13BO3.CH2O/c15-9-11-8-12(14(16)17)6-7-13(11)10-4-2-1-3-5-10;1-2/h1-8,15-17H,9H2;1H2
• InChIKey: NUIUURWSWIPBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)-4-phenylphenyl]boronic acid; formaldehyde
• IUPAC Traditional name: 3-(hydroxymethyl)-4-phenylphenylboronic acid; formaldehyde
• Synonyms: 4-Benzyloxy-3-methoxyphenylboronic acid; 4-Benzyloxy-3-methoxybenzeneboronic acid; 4-苄氧基-3-甲氧基苯硼酸

Database IDs

• CAS Number: 243990-53-6
• MDL Number: MFCD09027252
• PubChem SID: 180683693
• PubChem CID: 73995361

CALCULATED PROPERTIES

• Acid pKa: 8.733992
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4886482
• LogD (pH = 7.4): 2.4693298
• Log P: 2.4889
• Molar Refractivity: 62.5556 cm^3
• Polarizability: 26.97616 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-203°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%