(5-oxocyclopent-1-en-1-yl)boronic acid

• ChemBase ID: 92649
• Molecular Formular: C5H7BO3
• Molecular Mass: 125.91828
• Monoisotopic Mass: 126.04882448
• SMILES: B(C1=CCCC1=O)(O)O
• Canonical SMILES: OB(C1=CCCC1=O)O
• InChI: InChI=1S/C5H7BO3/c7-5-3-1-2-4(5)6(8)9/h2,8-9H,1,3H2
• InChIKey: LEMUMNFZUFSWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-oxocyclopent-1-en-1-yl)boronic acid
• IUPAC Traditional name: 5-oxocyclopent-1-en-1-ylboronic acid
• Synonyms: 5-Oxocyclopentene-1-boronic acid; 2-Borono-2-cyclopentenone; 5-Oxocyclopent-1-ene-1-boronic acid 97%; 5-羰基环戊烯-1-硼酸

Database IDs

• CAS Number: 871329-71-4
• MDL Number: MFCD08056354
• PubChem SID: 162079347
• PubChem CID: 44119812

CALCULATED PROPERTIES

• Acid pKa: 9.280121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17782834
• LogD (pH = 7.4): 0.1722442
• Log P: 0.1779
• Molar Refractivity: 29.2717 cm^3
• Polarizability: 12.2990465 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C; 143-145°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-90
• 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: 97%