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

• ChemBase ID: 144587
• Molecular Formular: C14H17BF2O2
• Molecular Mass: 266.0913864
• Monoisotopic Mass: 266.12896662
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(/C=C/B2OC(C(O2)(C)C)(C)C)cc(c1)F
• InChI: InChI=1S/C14H17BF2O2/c1-13(2)14(3,4)19-15(18-13)6-5-10-7-11(16)9-12(17)8-10/h5-9H,1-4H3/b6-5+
• InChIKey: LKRHAXIALBYDDQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: (E)-2-(3,5-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[(1E)-2-(3,5-Difluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(3,5-Difluorophenyl)vinyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; trans-2-(3,5-Difluorophenyl)vinyl boronic acid pinacol ester; 反式-2-(3,5-二氟苯基)乙烯基-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 反式-2-(3,5-二氟苯基)乙烯基硼酸频哪醇酯

Database IDs

• CAS Number: 1073354-58-1
• MDL Number: MFCD08457659
• PubChem SID: 162238799; 24885026
• PubChem CID: 16218219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9148
• LogD (pH = 7.4): 4.9148
• Log P: 4.9148
• Molar Refractivity: 65.9224 cm^3
• Polarizability: 26.86721 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-130 °C/2.4 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.084 g/mL at 25 °C
• Refractive Index: n20/D 1.5002

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥96%
• Empirical Formula (Hill Notation): C14H17BF2O2

DETAILS

Sigma Aldrich - 669199

Packaging
1 g in glass bottle