5-fluoro-2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

• ChemBase ID: 291536
• Molecular Formular: C14H17BFNO2
• Molecular Mass: 261.0996832
• Monoisotopic Mass: 261.13363741
• SMILES: N#Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1C
• Canonical SMILES: N#Cc1cc(F)c(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BFNO2/c1-9-6-11(12(16)7-10(9)8-17)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3
• InChIKey: HTUJWJWTEQBFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 5-fluoro-2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 5-Fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Database IDs

• CAS Number: 1192023-08-7
• MDL Number: MFCD12405378
• PubChem SID: 180677067
• PubChem CID: 53217167

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3221
• LogD (pH = 7.4): 4.3221
• Log P: 4.3221
• Molar Refractivity: 66.6923 cm^3
• Polarizability: 27.25885 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%