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

• ChemBase ID: 815706
• Molecular Formular: C12H19BF2O2
• Molecular Mass: 244.0858664
• Monoisotopic Mass: 244.14461669
• SMILES: O1B(OC(C1(C)C)(C)C)C1=CCC(CC1)(F)F
• Canonical SMILES: FC1(F)CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h5H,6-8H2,1-4H3
• InChIKey: WSLRIJFIFPFAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227068-84-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9706
• LogD (pH = 7.4): 2.9706
• Log P: 2.9706
• Molar Refractivity: 58.8849 cm^3
• Polarizability: 23.948555 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%