3-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 291400
• Molecular Formular: C13H16BFO4
• Molecular Mass: 266.0731432
• Monoisotopic Mass: 266.11256761
• SMILES: O=C(O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1
• Canonical SMILES: Fc1cc(cc(c1)C(=O)O)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)9-5-8(11(16)17)6-10(15)7-9/h5-7H,1-4H3,(H,16,17)
• InChIKey: NMYIHYHALOHVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 3-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Database IDs

• CAS Number: 936728-22-2
• MDL Number: MFCD12756465
• PubChem SID: 180676931
• PubChem CID: 46739807

CALCULATED PROPERTIES

• Acid pKa: 3.6441844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7004204
• LogD (pH = 7.4): 0.1399539
• Log P: 3.5558
• Molar Refractivity: 63.1857 cm^3
• Polarizability: 26.045362 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%