2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 99443
• Molecular Formular: C13H16BFO4
• Molecular Mass: 266.0731432
• Monoisotopic Mass: 266.11256761
• SMILES: O1B(c2ccc(c(c2)F)C(=O)O)OC(C1(C)C)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)8-5-6-9(11(16)17)10(15)7-8/h5-7H,1-4H3,(H,16,17)
• InChIKey: BZWWFDHWZHGLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-Carboxy-3-fluorobenzeneboronic acid, pinacol ester 98%; 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-Carboxy-3-fluorophenylboronic acid pinacol ester; 4-Carboxy-3-fluorobenzeneboronic acid pinacol ester; 4-羧基-3-氟苯硼酸频哪酯

Database IDs

• CAS Number: 867256-77-7
• MDL Number: MFCD09027284
• PubChem SID: 162085708
• PubChem CID: 44717665

CALCULATED PROPERTIES

• Acid pKa: 2.8124132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90931785
• LogD (pH = 7.4): -0.074447766
• Log P: 3.5558
• Molar Refractivity: 63.1857 cm^3
• Polarizability: 26.047518 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289-295°C; 289-295°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 98%