[5-(dihydroxyboranyl)-2-methylphenyl]boronic acid; acetaldehyde

• ChemBase ID: 298339
• Molecular Formular: C9H14B2O5
• Molecular Mass: 223.82646
• Monoisotopic Mass: 224.10273435
• SMILES: B(c1ccc(c(c1)B(O)O)C)(O)O.CC=O
• Canonical SMILES: OB(c1ccc(c(c1)B(O)O)C)O.CC=O
• InChI: InChI=1S/C7H10B2O4.C2H4O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-3/h2-4,10-13H,1H3;2H,1H3
• InChIKey: VSWNNIQHWKYXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dihydroxyboranyl)-2-methylphenyl]boronic acid; acetaldehyde
• IUPAC Traditional name: 5-(dihydroxyboranyl)-2-methylphenylboronic acid; acetaldehyde
• Synonyms: 4-Isopropoxy-1,3-phenylenebisboronic acid; 4-Isopropoxybenzene-1,3-bisboronic acid; 4-异丙氧基苯-1,3-双硼酸

Database IDs

• CAS Number: 850568-40-0
• MDL Number: MFCD04115638
• PubChem SID: 180683870
• PubChem CID: 73995508

CALCULATED PROPERTIES

• Acid pKa: 8.4274025
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.6996896
• LogD (pH = 7.4): 1.6607767
• Log P: 1.7002
• Molar Refractivity: 40.1902 cm^3
• Polarizability: 18.512117 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°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%