(cyclopent-1-en-1-yl)boronic acid

• ChemBase ID: 76493
• Molecular Formular: C5H9BO2
• Molecular Mass: 111.93476
• Monoisotopic Mass: 112.06955993
• SMILES: B(C1=CCCC1)(O)O
• Canonical SMILES: OB(C1=CCCC1)O
• InChI: InChI=1S/C5H9BO2/c7-6(8)5-3-1-2-4-5/h3,7-8H,1-2,4H2
• InChIKey: UZBHNSVUMGIKLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclopent-1-en-1-yl)boronic acid
• IUPAC Traditional name: cyclopent-1-en-1-ylboronic acid
• Synonyms: (cyclopent-1-en-1-yl)boronic acid; Cyclopentene-1-boronic acid; Cyclopent-1-en-1-ylboronic acid; CYCLOPENTEN-1-YLBORONIC ACID; Cyclopent-1-ene-1-boronic acid; 环戊烯-1-硼酸

Database IDs

• CAS Number: 850036-28-1
• MDL Number: MFCD02179496
• PubChem SID: 162041397
• PubChem CID: 3861343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5638776
• LogD (pH = 7.4): 0.5621224
• Log P: 0.5639
• Molar Refractivity: 28.5785 cm^3
• Polarizability: 12.192337 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.784681

PROPERTIES

Physical Property

• Melting Point: 134-140°C; 134-140°C
• Hydrophobicity(logP): 1.074

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• 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: 95%; 97%; 98%