{1,4-dioxaspiro[4.5]dec-7-en-8-yl}boronic acid

• ChemBase ID: 78471
• Molecular Formular: C8H13BO4
• Molecular Mass: 183.99742
• Monoisotopic Mass: 184.0906893
• SMILES: O1CCOC21CCC(=CC2)B(O)O
• Canonical SMILES: OB(C1=CCC2(CC1)OCCO2)O
• InChI: InChI=1S/C8H13BO4/c10-9(11)7-1-3-8(4-2-7)12-5-6-13-8/h1,10-11H,2-6H2
• InChIKey: WDXCZWJQOFPQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,4-dioxaspiro[4.5]dec-7-en-8-yl}boronic acid
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]dec-7-en-8-ylboronic acid
• Synonyms: 1,4-Dioxaspiro[4,5]dec-7-en-8-boronic acid; 4-Borono-3-cyclohexen-1-one ethylene glycol ketal; 1,4-Dioxaspiro[4,5]dec-7-en-8-boronic acid 96%; 1,4-二氧螺[4,5]癸-7-烯-8-硼酸

Database IDs

• CAS Number: 850567-90-7
• MDL Number: MFCD06659855
• PubChem SID: 162043238
• PubChem CID: 44118765

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2837772
• LogD (pH = 7.4): 0.28199315
• Log P: 0.2838
• Molar Refractivity: 44.0705 cm^3
• Polarizability: 18.41638 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.777582

PROPERTIES

Physical Property

• Melting Point: 154-158°C; 154-158°C

Safety Information

• Storage Warning: Irritant/Store at -20°C
• 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%