2-(cyclohept-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 291548
• Molecular Formular: C13H23BO2
• Molecular Mass: 222.13152
• Monoisotopic Mass: 222.17911038
• SMILES: CC1(C)C(C)(C)OB(C2=CCCCCC2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1=CCCCCC1
• InChI: InChI=1S/C13H23BO2/c1-12(2)13(3,4)16-14(15-12)11-9-7-5-6-8-10-11/h9H,5-8,10H2,1-4H3
• InChIKey: XCKJXFSLFZYWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohept-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(cyclohept-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(Cyclohept-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 287944-13-2
• MDL Number: MFCD10700152
• PubChem SID: 180677079
• PubChem CID: 15486609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6171
• LogD (pH = 7.4): 3.6171
• Log P: 3.6171
• Molar Refractivity: 62.8901 cm^3
• Polarizability: 26.354345 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%