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

• ChemBase ID: 99396
• Molecular Formular: C13H15BFNO2
• Molecular Mass: 247.0731032
• Monoisotopic Mass: 247.11798735
• SMILES: B1(c2c(cc(cc2)F)C#N)OC(C)(C)C(O1)(C)C
• Canonical SMILES: N#Cc1cc(F)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(15)7-9(11)8-16/h5-7H,1-4H3
• InChIKey: IMEIHRCZDURBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 2-Cyano-4-fluorobenzeneboronic acid, pinacol ester; 2-CYANO-4-FLUOROPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 461451-63-8
• MDL Number: MFCD09260444
• PubChem SID: 162085664
• PubChem CID: 22180790

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: 25.496367 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%