2-cycloheptyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 291549
• Molecular Formular: C13H25BO2
• Molecular Mass: 224.1474
• Monoisotopic Mass: 224.19476044
• SMILES: CC1(C)C(C)(C)OB(C2CCCCCC2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1CCCCCC1
• InChI: InChI=1S/C13H25BO2/c1-12(2)13(3,4)16-14(15-12)11-9-7-5-6-8-10-11/h11H,5-10H2,1-4H3
• InChIKey: SXXIRRKFRJTGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cycloheptyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-cycloheptyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Cycloheptyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 931583-43-6
• MDL Number: MFCD16618961
• PubChem SID: 180677080
• PubChem CID: 53217091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4147
• LogD (pH = 7.4): 4.4147
• Log P: 4.4147
• Molar Refractivity: 61.3257 cm^3
• Polarizability: 26.591944 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%