2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 98828
• Molecular Formular: C12H15BFNO4
• Molecular Mass: 267.0612032
• Monoisotopic Mass: 267.10781659
• SMILES: B1(c2cc(c(cc2)F)[N+](=O)[O-])OC(C(O1)(C)C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17/h5-7H,1-4H3
• InChIKey: QBMHYMHOXGOPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Fluoro-3-nitrobenzeneboronic acid, pinacol ester 95%

Database IDs

• PubChem SID: 162105276
• PubChem CID: 45933715

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9935
• LogD (pH = 7.4): 3.9935
• Log P: 3.9935
• Molar Refractivity: 63.2542 cm^3
• Polarizability: 25.603748 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold