methyl 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 143100
• Molecular Formular: C14H18BFO4
• Molecular Mass: 280.0997232
• Monoisotopic Mass: 280.12821768
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BFO4/c1-13(2)14(3,4)20-15(19-13)10-7-6-9(8-11(10)16)12(17)18-5/h6-8H,1-5H3
• InChIKey: HPLWCULFGNLCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: 2-Fluoro-4-(methoxycarbonyl)phenylboronic acid pinacol ester; 2-Fluoro-4-(methoxycarbonyl)benzeneboronic acid pinacol ester; Methyl 3-fluoro-4-(4,4,5,5,-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 2-Fluoro-4-(methoxycarbonyl)phenylboronic acid pinacol ester; 3-氟-4-(4,4,5,5,-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酸甲酯; 2-氟-4-(甲氧基羰基)苯硼酸频那醇酯

Database IDs

• CAS Number: 603122-79-8
• MDL Number: MFCD11855962
• PubChem SID: 162237322
• PubChem CID: 24824492

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1875
• LogD (pH = 7.4): 4.1875
• Log P: 4.1875
• Molar Refractivity: 67.9548 cm^3
• Polarizability: 28.120144 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 66-71 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C14H18BFO4

DETAILS

Sigma Aldrich - 722766

Packaging
1, 5 g in glass bottle