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

• ChemBase ID: 96300
• Molecular Formular: C13H15BFNO2
• Molecular Mass: 247.0731032
• Monoisotopic Mass: 247.11798735
• SMILES: O1B(c2c(cc(cc2)C#N)F)OC(C1(C)C)(C)C
• Canonical SMILES: N#Cc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-7H,1-4H3
• InChIKey: FEUINZSEHIJUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1035235-29-0
• MDL Number: MFCD09998162
• PubChem SID: 162082949
• PubChem CID: 44755210

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: 25.497131 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95+%; 96%