2-[1-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 100754
• Molecular Formular: C14H18BFO2
• Molecular Mass: 248.1009232
• Monoisotopic Mass: 248.13838844
• SMILES: Fc1ccc(cc1)C(=C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: C=C(c1ccc(cc1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BFO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3
• InChIKey: BNROZDXKAQJDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[1-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-Fluoro-alpha-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)styrene; 1-(4-Fluorophenyl)vinylboronic acid, pinacol ester 97%; 2-(1-(4-Fluorophenyl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-(4-Fluorophenyl)vinylboronic acid pinacol ester; 1-(4-FLUOROPHENYL)VINYLBORONIC ACID, PINACOL ESTER; 1-(4-氟苯基)乙烯基硼酸频哪酯

Database IDs

• CAS Number: 850567-55-4
• MDL Number: MFCD06659925
• PubChem SID: 162087072
• PubChem CID: 44717770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9377
• LogD (pH = 7.4): 3.9377
• Log P: 3.9377
• Molar Refractivity: 65.5272 cm^3
• Polarizability: 27.175365 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 38-42°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%