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

• ChemBase ID: 69890
• Molecular Formular: C12H15BFNO4
• Molecular Mass: 267.0612032
• Monoisotopic Mass: 267.10781659
• SMILES: O1B(OC(C1(C)C)(C)C)c1c(ccc(c1)[N+](=O)[O-])F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)9-7-8(15(16)17)5-6-10(9)14/h5-7H,1-4H3
• InChIKey: FXEVKZIXXGDLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 425378-68-3
• MDL Number: MFCD06409955
• PubChem SID: 162035615
• PubChem CID: 3833297

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: 62.25 cm^3
• Polarizability: 25.604918 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95+%; 96%; 98%