2-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

• ChemBase ID: 291596
• Molecular Formular: C14H17BFNO2
• Molecular Mass: 261.0996832
• Monoisotopic Mass: 261.13363741
• SMILES: N#CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
• Canonical SMILES: N#CCc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BFNO2/c1-13(2)14(3,4)19-15(18-13)11-6-5-10(7-8-17)12(16)9-11/h5-6,9H,7H2,1-4H3
• InChIKey: SAFMDYCIEJEGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
• Synonyms: 2-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile

Database IDs

• CAS Number: 1220219-61-3
• MDL Number: MFCD18383797
• PubChem SID: 180677127
• PubChem CID: 54759097

CALCULATED PROPERTIES

• Acid pKa: 11.807579
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5082998
• LogD (pH = 7.4): 3.5082831
• Log P: 3.5083
• Molar Refractivity: 66.2164 cm^3
• Polarizability: 27.183552 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%