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

• ChemBase ID: 76518
• Molecular Formular: C7H13BO2
• Molecular Mass: 139.98792
• Monoisotopic Mass: 140.10086006
• SMILES: B(C1=CCCCCC1)(O)O
• Canonical SMILES: OB(C1=CCCCCC1)O
• InChI: InChI=1S/C7H13BO2/c9-8(10)7-5-3-1-2-4-6-7/h5,9-10H,1-4,6H2
• InChIKey: MMOVERLKAAQVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohept-1-en-1-yl)boronic acid
• IUPAC Traditional name: cyclohept-1-en-1-ylboronic acid
• Synonyms: Cycloheptene-1-boronic acid; Cyclohept-1-en-1-ylboronic acid; Cyclohepten-1-ylboronic acid; 环庚烯-1-硼酸

Database IDs

• CAS Number: 835882-35-4
• MDL Number: MFCD04115655
• PubChem SID: 162041422
• PubChem CID: 3434501

CALCULATED PROPERTIES

• Acid pKa: 9.784742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3564776
• LogD (pH = 7.4): 1.3547226
• Log P: 1.3565
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 15.875266 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-116°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: 97%; 98%