2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 139595
• Molecular Formular: C12H15BF2O2
• Molecular Mass: 240.0541064
• Monoisotopic Mass: 240.11331656
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BF2O2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(14)7-10(9)15/h5-7H,1-4H3
• InChIKey: HVKAOYLQBVBZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2,4-DIFLUOROPHENYLBORONIC ACID, PINACOL ESTER; 2-(2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(2,4-Difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2,4-Difluorophenylboronic acid pinacol ester; 2-(2,4-二氟苯基)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 2,4-二氟苯基硼酸频哪醇酯

Database IDs

• CAS Number: 1219688-21-7; 288101-48-4
• MDL Number: MFCD05663880
• PubChem SID: 162233843; 24882504
• PubChem CID: 16217652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1794
• LogD (pH = 7.4): 4.1794
• Log P: 4.1794
• Molar Refractivity: 56.1459 cm^3
• Polarizability: 23.369081 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 44°C; 41-44 °C(lit.)
• Flash Point: 108 °C; 226.4 °F
• Hydrophobicity(logP): 3.956

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H15BF2O2

DETAILS

Sigma Aldrich - 632694

Packaging
5, 10 g in glass bottle