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

• ChemBase ID: 12400
• Molecular Formular: C12H23BO2
• Molecular Mass: 210.12082
• Monoisotopic Mass: 210.17911038
• SMILES: C1CCCC(C1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1CCCCC1
• InChI: InChI=1S/C12H23BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h10H,5-9H2,1-4H3
• InChIKey: OUEVCDGYTKLNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-cyclohexyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: Cyclohexylboronic acid pinacol ester; (4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexane; Cyclohexylboronic acid, pinacol ester 95%

Database IDs

• CAS Number: 87100-15-0
• MDL Number: MFCD04038749
• PubChem SID: 160975707
• PubChem CID: 3668596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0184
• LogD (pH = 7.4): 4.0184
• Log P: 4.0184
• Molar Refractivity: 56.7247 cm^3
• Polarizability: 24.747494 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.93

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%