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

• ChemBase ID: 300454
• Molecular Formular: C13H15BFNO2
• Molecular Mass: 247.0731032
• Monoisotopic Mass: 247.11798735
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(cccc1F)C#N
• Canonical SMILES: N#Cc1cccc(c1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-9(8-16)6-5-7-10(11)15/h5-7H,1-4H3
• InChIKey: HIMZNJDDVIROEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 3-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 6-Cyano-2-fluorophenylboronic acid pinacol ester; 6-Cyano-2-fluorobenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 624741-47-5
• MDL Number: MFCD18729920

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: 25.498955 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 96%