tert-butyl 2-chloro-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 292192
• Molecular Formular: C17H23BClFO4
• Molecular Mass: 356.6245232
• Monoisotopic Mass: 356.13619552
• SMILES: O=C(OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl
• Canonical SMILES: O=C(c1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Cl)F)OC(C)(C)C
• InChI: InChI=1S/C17H23BClFO4/c1-15(2,3)22-14(21)10-8-11(13(20)9-12(10)19)18-23-16(4,5)17(6,7)24-18/h8-9H,1-7H3
• InChIKey: KKEQMRLGGIYNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-chloro-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: tert-butyl 2-chloro-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: tert-Butyl 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1218789-89-9
• MDL Number: MFCD12913981
• PubChem SID: 180677723
• PubChem CID: 46739802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5393
• LogD (pH = 7.4): 5.5393
• Log P: 5.5393
• Molar Refractivity: 86.5652 cm^3
• Polarizability: 35.560295 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%