4,4,5,5-tetramethyl-2-[3-(pentafluorophenyl)propyl]-1,3,2-dioxaborolane

• ChemBase ID: 296629
• Molecular Formular: C15H18BF5O2
• Molecular Mass: 336.105236
• Monoisotopic Mass: 336.13200132
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCCc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(CCCB2OC(C(O2)(C)C)(C)C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H18BF5O2/c1-14(2)15(3,4)23-16(22-14)7-5-6-8-9(17)11(19)13(21)12(20)10(8)18/h5-7H2,1-4H3
• InChIKey: OEJKNMQASCTFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[3-(pentafluorophenyl)propyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[3-(pentafluorophenyl)propyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-[3-(pentafluorophenyl)propyl]-1,3,2-dioxaborolane; 3-Pentafluorophenyl-1-propylboronic acid pinacol ester; 3-五氟苯基-1-丙基硼酸频哪醇酯

Database IDs

• MDL Number: MFCD12546192
• PubChem SID: 180682160
• PubChem CID: 73995117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3462
• LogD (pH = 7.4): 5.3462
• Log P: 5.3462
• Molar Refractivity: 70.9981 cm^3
• Polarizability: 28.176296 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 126-128°C/1.5mm
• Refractive Index: 1.4412

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 96%