2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 291546
• Molecular Formular: C14H15BF3NO2
• Molecular Mass: 297.0806096
• Monoisotopic Mass: 297.11479379
• SMILES: N#Cc1ccc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: N#Cc1ccc(cc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-7-10(14(16,17)18)6-5-9(11)8-19/h5-7H,1-4H3
• InChIKey: IUMGFEGPPUQZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile
• Synonyms: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 863868-28-4
• MDL Number: MFCD12407221
• PubChem SID: 180677077
• PubChem CID: 56973107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5982
• LogD (pH = 7.4): 4.5982
• Log P: 4.5982
• Molar Refractivity: 67.4084 cm^3
• Polarizability: 26.91675 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%