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

• ChemBase ID: 76494
• Molecular Formular: C6H11BO2
• Molecular Mass: 125.96134
• Monoisotopic Mass: 126.08520999
• SMILES: B(C1=CCCCC1)(O)O
• Canonical SMILES: OB(C1=CCCCC1)O
• InChI: InChI=1S/C6H11BO2/c8-7(9)6-4-2-1-3-5-6/h4,8-9H,1-3,5H2
• InChIKey: XZWQKJXJNKYMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohex-1-en-1-yl)boronic acid
• IUPAC Traditional name: cyclohex-1-en-1-ylboronic acid
• Synonyms: 1-Boronocyclohex-1-ene; (Cyclohex-1-en-1-yl)boronic acid; 1-CYCLOHEXEN-1-YL-BORONIC ACID; Cyclohex-1-en-1-ylboronic acid; Cyclohexene-1-boronic acid; 环己烯-1-硼酸

Database IDs

• CAS Number: 89490-05-1
• MDL Number: MFCD02179497
• PubChem SID: 162041398
• PubChem CID: 3862902

CALCULATED PROPERTIES

• Acid pKa: 9.784741
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9601776
• LogD (pH = 7.4): 0.95842266
• Log P: 0.9602
• Molar Refractivity: 33.1795 cm^3
• Polarizability: 14.033145 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165°C; 165°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/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: 97%; 98%