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

• ChemBase ID: 804069
• Molecular Formular: C13H15BFNO2
• Molecular Mass: 247.0731032
• Monoisotopic Mass: 247.11798735
• SMILES: CC1(C)OB(OC1(C)C)c1c(ccc(c1)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-7H,1-4H3
• InChIKey: ZULLJYIMHRJPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 4-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 2-CYANO-5-FLUOROPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 463335-96-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8549
• LogD (pH = 7.4): 3.8549
• Log P: 3.8549
• Molar Refractivity: 61.6511 cm^3
• Polarizability: 25.496515 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%